data_mo_1273_cg_0m _audit_creation_date 2021-11-17 _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _audit_contact_author_name ? _audit_contact_author_email ? _audit_contact_author_address ? _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _audit_creation_method ; FinalCif V91 by Daniel Kratzert, Freiburg 2021, https://dkratzert.de/finalcif.html ; _diffrn_source_power 0.05 _shelx_SHELXL_version_number '2016/6' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C73 H100 Cl2 N4 O4 P2' _chemical_formula_moiety '2(C34 H44 Cl N2 O2 P), 1(C5 H12)' _exptl_crystal_colour_primary colourless _chemical_formula_weight 1230.40 _chemical_melting_point ? _olex2_submission_special_instructions 'No special instructions were received' _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6562(7) _cell_length_b 17.0418(8) _cell_length_c 17.5986(11) _cell_angle_alpha 84.206(2) _cell_angle_beta 83.351(2) _cell_angle_gamma 82.270(2) _cell_volume 3427.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0 _cell_measurement_reflns_used 9560 _cell_measurement_theta_min 2.538 _cell_measurement_theta_max 35.017 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.192 _exptl_crystal_F_000 1324 _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.384 _exptl_crystal_size_min 0.22 _exptl_absorpt_coefficient_mu 0.192 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.9092 _exptl_absorpt_correction_T_max 0.9936 _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1150 before and 0.0497 after correction. The Ratio of minimum to maximum transmission is 0.9151. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.926 _shelx_estimated_absorpt_T_max 0.959 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100.00 _diffrn_ambient_environment N~2~ _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_measurement_ambient_temperature_device_make ? _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.0 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Ag' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 322492 _diffrn_reflns_av_unetI/netI 0.0166 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_theta_min 2.183 _diffrn_reflns_theta_max 35.110 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 29944 _reflns_number_gt 26595 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_structure_solution 'XT (Sheldrick, 2015)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.7907P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 29944 _refine_ls_number_parameters 886 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0955 _refine_ls_wR_factor_gt 0.0910 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.571 _refine_diff_density_min -0.318 _refine_diff_density_rms 0.050 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid body (RIGU) restrains C69C, C70C, C71C, C72C, C73C with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005 C73B, C72B, C71B, C70B, C69B with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 3. Others 1*[Sof(C73A)+Sof(H73A)+Sof(H73B)+Sof(H73C)+Sof(C72A)+Sof(H72A)+Sof(H72B)+ Sof(C71A)+Sof(H71A)+Sof(H71B)+Sof(C70A)+Sof(H70A)+Sof(H70B)+Sof(C69A)+ Sof(H69A)+Sof(H69B)+Sof(H69C)]+1*[Sof(C73B)+Sof(H73D)+Sof(H73E)+Sof(H73F)+ Sof(C72B)+Sof(H72C)+Sof(H72D)+Sof(C71B)+Sof(H71C)+Sof(H71D)+Sof(C70B)+ Sof(H70C)+Sof(H70D)+Sof(C69B)+Sof(H69D)+Sof(H69E)+Sof(H69F)]+1*[Sof(C69C)+ Sof(H69G)+Sof(H69H)+Sof(H69I)+Sof(C70C)+Sof(H70E)+Sof(H70F)+Sof(C71C)+ Sof(H71E)+Sof(H71F)+Sof(C72C)+Sof(H72E)+Sof(H72F)+Sof(C73C)+Sof(H73G)+ Sof(H73H)+Sof(H73I)]=1 with esd of 0.0001 Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C72A)=Sof(H72A)=Sof(H72B)= Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(C69A)= Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1) Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C72B)=Sof(H72C)=Sof(H72D)= Sof(C71B)=Sof(H71C)=Sof(H71D)=Sof(C70B)=Sof(H70C)=Sof(H70D)=Sof(C69B)= Sof(H69D)=Sof(H69E)=Sof(H69F)=FVAR(2) Sof(C69C)=Sof(H69G)=Sof(H69H)=Sof(H69I)=Sof(C70C)=Sof(H70E)=Sof(H70F)= Sof(C71C)=Sof(H71E)=Sof(H71F)=Sof(C72C)=Sof(H72E)=Sof(H72F)=Sof(C73C)= Sof(H73G)=Sof(H73H)=Sof(H73I)=FVAR(3) 4.a Secondary CH2 refined with riding coordinates: C72A(H72A,H72B), C71A(H71A,H71B), C70A(H70A,H70B), C72B(H72C,H72D), C71B(H71C, H71D), C70B(H70C,H70D), C70C(H70E,H70F), C71C(H71E,H71F), C72C(H72E,H72F) 4.b Me refined with riding coordinates: C73B(H73D,H73E,H73F), C69C(H69G,H69H,H69I), C73C(H73G,H73H,H73I) 4.c Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C25(H25), C57(H57), C59(H59), C51(H51), C52(H52), C53(H53), C54(H54), C37(H37), C39(H39) 4.d Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C30(H30A,H30B, H30C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C33(H33A, H33B,H33C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C66(H66A,H66B,H66C), C42(H42A,H42B, H42C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C48(H48A, H48B,H48C), C47(H47A,H47B,H47C), C73A(H73A,H73B,H73C), C69A(H69A,H69B,H69C), C69B(H69D,H69E,H69F) ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.50124(2) 0.27550(2) 0.04049(2) 0.01863(3) Uani 1 1 d . . . . . P1 P 0.65202(2) 0.26049(2) 0.09473(2) 0.01194(3) Uani 1 1 d . . . . . O1 O 0.70810(4) 0.34030(3) 0.05508(3) 0.01372(8) Uani 1 1 d . . . . . O2 O 0.74100(4) 0.21173(3) 0.03067(3) 0.01383(8) Uani 1 1 d . . . . . N1 N 0.61131(5) 0.30661(3) 0.17731(3) 0.01412(9) Uani 1 1 d . . . . . N2 N 0.63888(5) 0.17270(3) 0.14983(3) 0.01473(9) Uani 1 1 d . . . . . C1 C 0.67149(5) 0.40702(3) 0.09428(3) 0.01248(9) Uani 1 1 d . . . . . C2 C 0.68926(5) 0.48408(3) 0.06635(3) 0.01179(9) Uani 1 1 d . . . . . C3 C 0.63808(5) 0.54332(4) 0.11428(3) 0.01264(9) Uani 1 1 d . . . . . H3 H 0.647520 0.597046 0.097525 0.015 Uiso 1 1 calc R U . . . C4 C 0.57417(5) 0.52761(3) 0.18512(3) 0.01221(9) Uani 1 1 d . . . . . C5 C 0.56278(6) 0.44851(4) 0.21210(4) 0.01387(10) Uani 1 1 d . . . . . H5 H 0.521683 0.436076 0.260724 0.017 Uiso 1 1 calc R U . . . C6 C 0.61279(5) 0.38882(4) 0.16629(3) 0.01298(9) Uani 1 1 d . . . . . C7 C 0.51642(5) 0.59354(4) 0.23509(3) 0.01292(9) Uani 1 1 d . . . . . C8 C 0.38672(6) 0.58530(4) 0.25610(4) 0.01828(11) Uani 1 1 d . . . . . H8A H 0.346833 0.593243 0.209350 0.027 Uiso 1 1 calc R U . . . H8B H 0.352150 0.625328 0.291097 0.027 Uiso 1 1 calc R U . . . H8C H 0.378411 0.532088 0.281249 0.027 Uiso 1 1 calc R U . . . C10 C 0.57702(6) 0.58620(5) 0.30897(4) 0.02020(12) Uani 1 1 d . . . . . H10A H 0.572246 0.533174 0.335536 0.030 Uiso 1 1 calc R U . . . H10B H 0.538558 0.626534 0.342544 0.030 Uiso 1 1 calc R U . . . H10C H 0.658918 0.594204 0.295949 0.030 Uiso 1 1 calc R U . . . C9 C 0.52474(7) 0.67624(4) 0.19386(4) 0.02037(12) Uani 1 1 d . . . . . H9A H 0.606773 0.684347 0.182025 0.031 Uiso 1 1 calc R U . . . H9B H 0.485008 0.716560 0.227034 0.031 Uiso 1 1 calc R U . . . H9C H 0.487775 0.680825 0.146076 0.031 Uiso 1 1 calc R U . . . C11 C 0.75393(5) 0.50344(4) -0.01259(3) 0.01319(9) Uani 1 1 d . . . . . C12 C 0.87016(6) 0.44898(4) -0.02325(4) 0.01938(12) Uani 1 1 d . . . . . H12A H 0.854801 0.393992 -0.024420 0.029 Uiso 1 1 calc R U . . . H12B H 0.915623 0.452320 0.019540 0.029 Uiso 1 1 calc R U . . . H12C H 0.914047 0.465951 -0.071667 0.029 Uiso 1 1 calc R U . . . C14 C 0.67598(7) 0.49109(5) -0.07407(4) 0.02188(13) Uani 1 1 d . . . . . H14A H 0.715077 0.504446 -0.125185 0.033 Uiso 1 1 calc R U . . . H14B H 0.601865 0.525520 -0.066741 0.033 Uiso 1 1 calc R U . . . H14C H 0.661333 0.435423 -0.069452 0.033 Uiso 1 1 calc R U . . . C13 C 0.78202(6) 0.58949(4) -0.02332(4) 0.01728(11) Uani 1 1 d . . . . . H13A H 0.828103 0.598664 0.017383 0.026 Uiso 1 1 calc R U . . . H13B H 0.709387 0.625963 -0.020771 0.026 Uiso 1 1 calc R U . . . H13C H 0.826533 0.598839 -0.073443 0.026 Uiso 1 1 calc R U . . . C15 C 0.58190(5) 0.25817(4) 0.24339(4) 0.01378(10) Uani 1 1 d . . . . . C16 C 0.54597(7) 0.27839(4) 0.31773(4) 0.01859(11) Uani 1 1 d . . . . . H16 H 0.535678 0.332354 0.329161 0.022 Uiso 1 1 calc R U . . . C17 C 0.52533(7) 0.21781(4) 0.37527(4) 0.02072(12) Uani 1 1 d . . . . . H17 H 0.498628 0.230871 0.426066 0.025 Uiso 1 1 calc R U . . . C18 C 0.54329(7) 0.13877(4) 0.35925(4) 0.02039(12) Uani 1 1 d . . . . . H18 H 0.529544 0.098347 0.399302 0.024 Uiso 1 1 calc R U . . . C19 C 0.58134(6) 0.11794(4) 0.28497(4) 0.01807(11) Uani 1 1 d . . . . . H19 H 0.595031 0.063738 0.274298 0.022 Uiso 1 1 calc R U . . . C20 C 0.59878(5) 0.17807(4) 0.22696(4) 0.01381(10) Uani 1 1 d . . . . . C21 C 0.73605(5) 0.13065(4) 0.03911(4) 0.01381(10) Uani 1 1 d . . . . . C22 C 0.78557(6) 0.07807(4) -0.01440(4) 0.01532(10) Uani 1 1 d . . . . . C23 C 0.76448(6) -0.00151(4) 0.00459(4) 0.01742(11) Uani 1 1 d . . . . . H23 H 0.796747 -0.039813 -0.030143 0.021 Uiso 1 1 calc R U . . . C24 C 0.69864(6) -0.02693(4) 0.07181(4) 0.01694(11) Uani 1 1 d . . . . . C25 C 0.65377(6) 0.02814(4) 0.12494(4) 0.01714(11) Uani 1 1 d . . . . . H25 H 0.609776 0.012098 0.171431 0.021 Uiso 1 1 calc R U . . . C26 C 0.67475(6) 0.10647(4) 0.10842(4) 0.01458(10) Uani 1 1 d . . . . . C27 C 0.66872(6) -0.11227(4) 0.08999(5) 0.01906(12) Uani 1 1 d . . . . . C28 C 0.70213(7) -0.14363(4) 0.17058(5) 0.02518(14) Uani 1 1 d . . . . . H28A H 0.785073 -0.140712 0.172743 0.038 Uiso 1 1 calc R U . . . H28B H 0.686631 -0.198976 0.181468 0.038 Uiso 1 1 calc R U . . . H28C H 0.655975 -0.111168 0.208852 0.038 Uiso 1 1 calc R U . . . C30 C 0.53674(7) -0.11113(5) 0.08808(6) 0.02593(15) Uani 1 1 d . . . . . H30A H 0.494627 -0.076537 0.126034 0.039 Uiso 1 1 calc R U . . . H30B H 0.516005 -0.165172 0.100224 0.039 Uiso 1 1 calc R U . . . H30C H 0.515604 -0.090962 0.036766 0.039 Uiso 1 1 calc R U . . . C29 C 0.73214(7) -0.16951(4) 0.03252(5) 0.02602(15) Uani 1 1 d . . . . . H29A H 0.709005 -0.151947 -0.018868 0.039 Uiso 1 1 calc R U . . . H29B H 0.711539 -0.223161 0.047796 0.039 Uiso 1 1 calc R U . . . H29C H 0.816410 -0.169993 0.031925 0.039 Uiso 1 1 calc R U . . . C31 C 0.85692(6) 0.10600(4) -0.08827(4) 0.01759(11) Uani 1 1 d . . . . . C32 C 0.95681(6) 0.14769(5) -0.06803(4) 0.02124(12) Uani 1 1 d . . . . . H32A H 0.924670 0.193941 -0.040047 0.032 Uiso 1 1 calc R U . . . H32B H 1.003060 0.165114 -0.115312 0.032 Uiso 1 1 calc R U . . . H32C H 1.006454 0.110630 -0.035827 0.032 Uiso 1 1 calc R U . . . C34 C 0.91218(10) 0.03647(5) -0.13475(6) 0.0359(2) Uani 1 1 d . . . . . H34A H 0.962092 -0.001052 -0.103116 0.054 Uiso 1 1 calc R U . . . H34B H 0.958996 0.056733 -0.180597 0.054 Uiso 1 1 calc R U . . . H34C H 0.850736 0.009345 -0.150221 0.054 Uiso 1 1 calc R U . . . C33 C 0.77852(7) 0.16415(6) -0.13831(4) 0.02646(15) Uani 1 1 d . . . . . H33A H 0.716281 0.136956 -0.152588 0.040 Uiso 1 1 calc R U . . . H33B H 0.824954 0.183249 -0.184842 0.040 Uiso 1 1 calc R U . . . H33C H 0.744295 0.209359 -0.109428 0.040 Uiso 1 1 calc R U . . . Cl2 Cl 0.98417(2) 0.28893(2) 0.45872(2) 0.01973(3) Uani 1 1 d . . . . . P2 P 0.82918(2) 0.30491(2) 0.40944(2) 0.01248(3) Uani 1 1 d . . . . . O4 O 0.77283(4) 0.38857(3) 0.44591(3) 0.01448(8) Uani 1 1 d . . . . . O3 O 0.74548(4) 0.26100(3) 0.47791(3) 0.01499(8) Uani 1 1 d . . . . . N4 N 0.86043(5) 0.35730(3) 0.32299(3) 0.01466(9) Uani 1 1 d . . . . . N3 N 0.84317(5) 0.22207(3) 0.35976(3) 0.01470(9) Uani 1 1 d . . . . . C55 C 0.81190(5) 0.45477(4) 0.40411(3) 0.01300(9) Uani 1 1 d . . . . . C56 C 0.80441(5) 0.52918(4) 0.43137(3) 0.01210(9) Uani 1 1 d . . . . . C57 C 0.85267(5) 0.58723(4) 0.37951(3) 0.01292(9) Uani 1 1 d . . . . . H57 H 0.849586 0.639150 0.395473 0.016 Uiso 1 1 calc R U . . . C58 C 0.90485(5) 0.57293(4) 0.30592(4) 0.01314(9) Uani 1 1 d . . . . . C59 C 0.91049(6) 0.49667(4) 0.28115(4) 0.01454(10) Uani 1 1 d . . . . . H59 H 0.946117 0.485358 0.231468 0.017 Uiso 1 1 calc R U . . . C60 C 0.86300(6) 0.43814(4) 0.33069(3) 0.01355(10) Uani 1 1 d . . . . . C61 C 0.95714(6) 0.63790(4) 0.25132(4) 0.01466(10) Uani 1 1 d . . . . . C62 C 1.08895(6) 0.61433(5) 0.23511(4) 0.02163(13) Uani 1 1 d . . . . . H62A H 1.125457 0.611921 0.282875 0.032 Uiso 1 1 calc R U . . . H62B H 1.121792 0.653916 0.197499 0.032 Uiso 1 1 calc R U . . . H62C H 1.103710 0.562124 0.214629 0.032 Uiso 1 1 calc R U . . . C64 C 0.90090(6) 0.64713(4) 0.17557(4) 0.01938(12) Uani 1 1 d . . . . . H64A H 0.914116 0.596310 0.152442 0.029 Uiso 1 1 calc R U . . . H64B H 0.935700 0.687711 0.140193 0.029 Uiso 1 1 calc R U . . . H64C H 0.817043 0.663267 0.185799 0.029 Uiso 1 1 calc R U . . . C63 C 0.93719(8) 0.71859(4) 0.28515(5) 0.02429(14) Uani 1 1 d . . . . . H63A H 0.853461 0.734467 0.296522 0.036 Uiso 1 1 calc R U . . . H63B H 0.970313 0.758478 0.248033 0.036 Uiso 1 1 calc R U . . . H63C H 0.975036 0.714450 0.332555 0.036 Uiso 1 1 calc R U . . . C68 C 0.62952(6) 0.51923(4) 0.52829(4) 0.01989(12) Uani 1 1 d . . . . . H68A H 0.580309 0.546184 0.489584 0.030 Uiso 1 1 calc R U . . . H68B H 0.594861 0.532824 0.579454 0.030 Uiso 1 1 calc R U . . . H68C H 0.635642 0.461596 0.525862 0.030 Uiso 1 1 calc R U . . . C67 C 0.83170(7) 0.50062(5) 0.57020(4) 0.02243(13) Uani 1 1 d . . . . . H67A H 0.839488 0.443564 0.564073 0.034 Uiso 1 1 calc R U . . . H67B H 0.798235 0.510303 0.622618 0.034 Uiso 1 1 calc R U . . . H67C H 0.908540 0.519122 0.560593 0.034 Uiso 1 1 calc R U . . . C66 C 0.73718(6) 0.63489(4) 0.52392(4) 0.01924(12) Uani 1 1 d . . . . . H66A H 0.813934 0.653557 0.517709 0.029 Uiso 1 1 calc R U . . . H66B H 0.699369 0.643604 0.575603 0.029 Uiso 1 1 calc R U . . . H66C H 0.689216 0.664362 0.485708 0.029 Uiso 1 1 calc R U . . . C50 C 0.89134(5) 0.31273(4) 0.25980(3) 0.01362(10) Uani 1 1 d . . . . . C51 C 0.92310(6) 0.33794(4) 0.18354(4) 0.01721(11) Uani 1 1 d . . . . . H51 H 0.927561 0.392599 0.168160 0.021 Uiso 1 1 calc R U . . . C52 C 0.94824(7) 0.28130(4) 0.13012(4) 0.01953(12) Uani 1 1 d . . . . . H52 H 0.972195 0.297414 0.078089 0.023 Uiso 1 1 calc R U . . . C53 C 0.93872(7) 0.20157(4) 0.15201(4) 0.02031(12) Uani 1 1 d . . . . . H53 H 0.956229 0.163888 0.114758 0.024 Uiso 1 1 calc R U . . . C54 C 0.90377(6) 0.17618(4) 0.22803(4) 0.01817(11) Uani 1 1 d . . . . . H54 H 0.895557 0.121852 0.242639 0.022 Uiso 1 1 calc R U . . . C49 C 0.88122(5) 0.23204(4) 0.28193(4) 0.01370(10) Uani 1 1 d . . . . . C36 C 0.71602(6) 0.12686(4) 0.53493(4) 0.01655(11) Uani 1 1 d . . . . . C37 C 0.73738(6) 0.04614(4) 0.52038(4) 0.01836(11) Uani 1 1 d . . . . . H37 H 0.710165 0.007872 0.558915 0.022 Uiso 1 1 calc R U . . . C38 C 0.79654(6) 0.01927(4) 0.45222(4) 0.01713(11) Uani 1 1 d . . . . . C39 C 0.83656(6) 0.07482(4) 0.39444(4) 0.01649(11) Uani 1 1 d . . . . . H39 H 0.877862 0.057994 0.347951 0.020 Uiso 1 1 calc R U . . . C40 C 0.81468(6) 0.15485(4) 0.40647(4) 0.01452(10) Uani 1 1 d . . . . . C41 C 0.81916(7) -0.06905(4) 0.43791(4) 0.02018(12) Uani 1 1 d . . . . . C42 C 0.75857(9) -0.08182(5) 0.36774(6) 0.03212(18) Uani 1 1 d . . . . . H42A H 0.674739 -0.065382 0.377635 0.048 Uiso 1 1 calc R U . . . H42B H 0.772157 -0.138187 0.358324 0.048 Uiso 1 1 calc R U . . . H42C H 0.790230 -0.050025 0.322577 0.048 Uiso 1 1 calc R U . . . C44 C 0.95067(8) -0.09396(5) 0.42143(6) 0.02868(16) Uani 1 1 d . . . . . H44A H 0.981121 -0.062106 0.375911 0.043 Uiso 1 1 calc R U . . . H44B H 0.964875 -0.150369 0.412212 0.043 Uiso 1 1 calc R U . . . H44C H 0.989903 -0.085279 0.465647 0.043 Uiso 1 1 calc R U . . . C43 C 0.77310(9) -0.12292(5) 0.50646(6) 0.03196(19) Uani 1 1 d . . . . . H43A H 0.810699 -0.115484 0.551777 0.048 Uiso 1 1 calc R U . . . H43B H 0.790414 -0.178538 0.494694 0.048 Uiso 1 1 calc R U . . . H43C H 0.688714 -0.109222 0.516784 0.048 Uiso 1 1 calc R U . . . C46 C 0.54063(7) 0.20968(5) 0.59406(4) 0.02330(13) Uani 1 1 d . . . . . H46A H 0.559896 0.256313 0.560084 0.035 Uiso 1 1 calc R U . . . H46B H 0.499574 0.226921 0.642504 0.035 Uiso 1 1 calc R U . . . H46C H 0.490654 0.180369 0.569267 0.035 Uiso 1 1 calc R U . . . C48 C 0.62054(9) 0.08594(5) 0.66734(5) 0.03131(18) Uani 1 1 d . . . . . H48A H 0.568564 0.056144 0.644847 0.047 Uiso 1 1 calc R U . . . H48B H 0.580902 0.106519 0.714805 0.047 Uiso 1 1 calc R U . . . H48C H 0.691184 0.050725 0.678858 0.047 Uiso 1 1 calc R U . . . C47 C 0.73342(8) 0.20126(5) 0.64808(4) 0.02526(14) Uani 1 1 d . . . . . H47A H 0.805797 0.166784 0.657008 0.038 Uiso 1 1 calc R U . . . H47B H 0.694124 0.217972 0.697178 0.038 Uiso 1 1 calc R U . . . H47C H 0.751315 0.248214 0.614125 0.038 Uiso 1 1 calc R U . . . C65 C 0.75130(5) 0.54598(4) 0.51257(3) 0.01353(10) Uani 1 1 d . . . . . C35 C 0.75685(6) 0.17935(4) 0.47569(4) 0.01473(10) Uani 1 1 d . . . . . C45 C 0.65333(7) 0.15542(4) 0.61028(4) 0.01939(12) Uani 1 1 d . . . . . C73A C 0.3382(3) 0.0843(2) 0.1797(2) 0.0293(5) Uani 0.567(2) 1 d . . P A 1 H73A H 0.292043 0.091486 0.135823 0.044 Uiso 0.567(2) 1 calc R U P A 1 H73B H 0.351153 0.027707 0.197319 0.044 Uiso 0.567(2) 1 calc R U P A 1 H73C H 0.413377 0.104036 0.164167 0.044 Uiso 0.567(2) 1 calc R U P A 1 C72A C 0.27248(18) 0.13087(11) 0.24527(14) 0.0307(3) Uani 0.567(2) 1 d . . P A 1 H72A H 0.193707 0.114436 0.257850 0.037 Uiso 0.567(2) 1 calc R U P A 1 H72B H 0.314439 0.118692 0.291670 0.037 Uiso 0.567(2) 1 calc R U P A 1 C71A C 0.26258(13) 0.21926(11) 0.22200(9) 0.0281(3) Uani 0.567(2) 1 d . . P A 1 H71A H 0.341204 0.234178 0.204624 0.034 Uiso 0.567(2) 1 calc R U P A 1 H71B H 0.215181 0.231434 0.178125 0.034 Uiso 0.567(2) 1 calc R U P A 1 C70A C 0.20794(16) 0.26882(11) 0.28651(10) 0.0326(3) Uani 0.567(2) 1 d . . P A 1 H70A H 0.255038 0.256049 0.330487 0.039 Uiso 0.567(2) 1 calc R U P A 1 H70B H 0.129219 0.253922 0.303578 0.039 Uiso 0.567(2) 1 calc R U P A 1 C69A C 0.1978(3) 0.3589(2) 0.2644(3) 0.0323(6) Uani 0.567(2) 1 d . . P A 1 H69A H 0.156774 0.371696 0.218308 0.048 Uiso 0.567(2) 1 calc R U P A 1 H69B H 0.275835 0.375489 0.254077 0.048 Uiso 0.567(2) 1 calc R U P A 1 H69C H 0.154342 0.387021 0.306743 0.048 Uiso 0.567(2) 1 calc R U P A 1 C73B C 0.3215(7) 0.0976(5) 0.1908(5) 0.0414(12) Uani 0.317(2) 1 d . . P B 2 H73D H 0.313676 0.049962 0.165858 0.062 Uiso 0.317(2) 1 calc R U P B 2 H73E H 0.346518 0.138858 0.151906 0.062 Uiso 0.317(2) 1 calc R U P B 2 H73F H 0.379514 0.084397 0.227694 0.062 Uiso 0.317(2) 1 calc R U P B 2 C72B C 0.2228(3) 0.1232(2) 0.2262(3) 0.0418(8) Uani 0.317(2) 1 d . . P B 2 H72C H 0.197545 0.080256 0.264115 0.050 Uiso 0.317(2) 1 calc R U P B 2 H72D H 0.164622 0.134596 0.188495 0.050 Uiso 0.317(2) 1 calc R U P B 2 C71B C 0.2222(4) 0.1985(2) 0.2684(3) 0.0338(8) Uani 0.317(2) 1 d . . P B 2 H71C H 0.145097 0.210208 0.297840 0.041 Uiso 0.317(2) 1 calc R U P B 2 H71D H 0.281186 0.187779 0.305594 0.041 Uiso 0.317(2) 1 calc R U P B 2 C70B C 0.2475(3) 0.2709(2) 0.2148(2) 0.0362(7) Uani 0.317(2) 1 d . . P B 2 H70C H 0.326825 0.260173 0.188164 0.043 Uiso 0.317(2) 1 calc R U P B 2 H70D H 0.192102 0.278799 0.175291 0.043 Uiso 0.317(2) 1 calc R U P B 2 C69B C 0.2394(11) 0.3456(5) 0.2530(6) 0.049(3) Uani 0.317(2) 1 d . . P B 2 H69D H 0.263962 0.388113 0.215453 0.074 Uiso 0.317(2) 1 calc R U P B 2 H69E H 0.290035 0.337451 0.294569 0.074 Uiso 0.317(2) 1 calc R U P B 2 H69F H 0.158731 0.360391 0.274228 0.074 Uiso 0.317(2) 1 calc R U P B 2 C69C C 0.227(2) 0.3529(14) 0.2570(13) 0.023(2) Uani 0.1161(19) 1 d . . P C 3 H69G H 0.291298 0.385472 0.250754 0.034 Uiso 0.1161(19) 1 calc R U P C 3 H69H H 0.179326 0.367020 0.214228 0.034 Uiso 0.1161(19) 1 calc R U P C 3 H69I H 0.179198 0.362386 0.305516 0.034 Uiso 0.1161(19) 1 calc R U P C 3 C70C C 0.2707(6) 0.2754(5) 0.2578(4) 0.0241(12) Uani 0.1161(19) 1 d . . P C 3 H70E H 0.321335 0.263563 0.299993 0.029 Uiso 0.1161(19) 1 calc R U P C 3 H70F H 0.321462 0.268171 0.209207 0.029 Uiso 0.1161(19) 1 calc R U P C 3 C71C C 0.1870(8) 0.2124(6) 0.2670(6) 0.0249(14) Uani 0.1161(19) 1 d . . P C 3 H71E H 0.140124 0.221054 0.222740 0.030 Uiso 0.1161(19) 1 calc R U P C 3 H71F H 0.132769 0.221014 0.313833 0.030 Uiso 0.1161(19) 1 calc R U P C 3 C72C C 0.2440(9) 0.1237(5) 0.2727(5) 0.0288(15) Uani 0.1161(19) 1 d . . P C 3 H72E H 0.277773 0.106497 0.221883 0.035 Uiso 0.1161(19) 1 calc R U P C 3 H72F H 0.304465 0.114167 0.308833 0.035 Uiso 0.1161(19) 1 calc R U P C 3 C73C C 0.1500(11) 0.0882(8) 0.2997(11) 0.074(5) Uani 0.1161(19) 1 d . . P C 3 H73G H 0.172071 0.030599 0.306600 0.111 Uiso 0.1161(19) 1 calc R U P C 3 H73H H 0.117770 0.107850 0.349200 0.111 Uiso 0.1161(19) 1 calc R U P C 3 H73I H 0.091365 0.100263 0.263183 0.111 Uiso 0.1161(19) 1 calc R U P C 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.01587(6) 0.02101(7) 0.01935(7) -0.00158(5) -0.00352(5) -0.00227(5) P1 0.01382(6) 0.00957(6) 0.01224(6) -0.00145(5) 0.00061(5) -0.00207(5) O1 0.0176(2) 0.00935(17) 0.01375(18) -0.00237(14) 0.00278(15) -0.00266(14) O2 0.01699(19) 0.00925(17) 0.01490(18) -0.00258(14) 0.00201(15) -0.00240(14) N1 0.0197(2) 0.0098(2) 0.0123(2) -0.00111(16) 0.00221(17) -0.00290(17) N2 0.0193(2) 0.0102(2) 0.0141(2) -0.00128(16) 0.00210(17) -0.00308(17) C1 0.0143(2) 0.0103(2) 0.0126(2) -0.00242(17) 0.00067(18) -0.00154(18) C2 0.0126(2) 0.0107(2) 0.0119(2) -0.00143(17) 0.00003(17) -0.00155(17) C3 0.0136(2) 0.0110(2) 0.0132(2) -0.00195(18) 0.00040(18) -0.00185(18) C4 0.0129(2) 0.0113(2) 0.0125(2) -0.00270(17) 0.00014(17) -0.00158(17) C5 0.0166(2) 0.0118(2) 0.0127(2) -0.00190(18) 0.00171(18) -0.00241(19) C6 0.0156(2) 0.0101(2) 0.0129(2) -0.00127(17) 0.00057(18) -0.00196(18) C7 0.0130(2) 0.0121(2) 0.0137(2) -0.00339(18) 0.00029(18) -0.00163(18) C8 0.0135(2) 0.0196(3) 0.0219(3) -0.0070(2) 0.0021(2) -0.0026(2) C10 0.0211(3) 0.0226(3) 0.0182(3) -0.0077(2) -0.0052(2) -0.0005(2) C9 0.0253(3) 0.0123(2) 0.0219(3) -0.0034(2) 0.0057(2) -0.0018(2) C11 0.0142(2) 0.0129(2) 0.0121(2) -0.00120(18) 0.00093(18) -0.00216(18) C12 0.0169(3) 0.0166(3) 0.0221(3) -0.0008(2) 0.0059(2) -0.0003(2) C14 0.0247(3) 0.0286(3) 0.0141(3) -0.0018(2) -0.0031(2) -0.0087(3) C13 0.0205(3) 0.0137(2) 0.0166(3) 0.0006(2) 0.0025(2) -0.0037(2) C15 0.0156(2) 0.0125(2) 0.0127(2) 0.00039(18) 0.00025(18) -0.00200(19) C16 0.0251(3) 0.0160(3) 0.0134(2) -0.0007(2) 0.0014(2) -0.0011(2) C17 0.0267(3) 0.0197(3) 0.0138(3) 0.0014(2) 0.0016(2) -0.0008(2) C18 0.0247(3) 0.0182(3) 0.0163(3) 0.0038(2) 0.0014(2) -0.0021(2) C19 0.0216(3) 0.0141(2) 0.0172(3) 0.0022(2) 0.0007(2) -0.0026(2) C20 0.0143(2) 0.0126(2) 0.0141(2) -0.00021(18) 0.00028(18) -0.00252(18) C21 0.0149(2) 0.0099(2) 0.0167(2) -0.00242(18) 0.00042(19) -0.00300(18) C22 0.0151(2) 0.0125(2) 0.0188(3) -0.0045(2) 0.0010(2) -0.00330(19) C23 0.0175(3) 0.0120(2) 0.0233(3) -0.0050(2) 0.0011(2) -0.0039(2) C24 0.0167(3) 0.0109(2) 0.0236(3) -0.0029(2) -0.0006(2) -0.00360(19) C25 0.0194(3) 0.0113(2) 0.0207(3) -0.0015(2) 0.0009(2) -0.0043(2) C26 0.0164(2) 0.0104(2) 0.0168(2) -0.00222(19) 0.00062(19) -0.00262(19) C27 0.0175(3) 0.0110(2) 0.0294(3) -0.0027(2) -0.0014(2) -0.0044(2) C28 0.0284(4) 0.0138(3) 0.0336(4) 0.0016(3) -0.0052(3) -0.0050(2) C30 0.0188(3) 0.0176(3) 0.0428(4) -0.0038(3) -0.0032(3) -0.0062(2) C29 0.0261(3) 0.0143(3) 0.0387(4) -0.0088(3) 0.0010(3) -0.0055(2) C31 0.0189(3) 0.0158(3) 0.0185(3) -0.0058(2) 0.0034(2) -0.0049(2) C32 0.0168(3) 0.0232(3) 0.0240(3) -0.0010(2) 0.0008(2) -0.0064(2) C34 0.0457(5) 0.0240(4) 0.0366(4) -0.0154(3) 0.0217(4) -0.0122(3) C33 0.0236(3) 0.0385(4) 0.0178(3) 0.0000(3) -0.0029(2) -0.0069(3) Cl2 0.01806(7) 0.02125(7) 0.02039(7) 0.00009(5) -0.00509(5) -0.00307(5) P2 0.01538(7) 0.01018(6) 0.01172(6) -0.00068(5) -0.00003(5) -0.00235(5) O4 0.0196(2) 0.01009(17) 0.01335(18) -0.00095(14) 0.00179(15) -0.00347(15) O3 0.0203(2) 0.01013(17) 0.01406(18) -0.00107(14) 0.00244(15) -0.00372(15) N4 0.0210(2) 0.0104(2) 0.0122(2) -0.00130(16) 0.00074(17) -0.00223(17) N3 0.0197(2) 0.0110(2) 0.0130(2) -0.00156(16) 0.00189(17) -0.00302(17) C55 0.0153(2) 0.0108(2) 0.0128(2) 0.00006(18) -0.00009(18) -0.00285(18) C56 0.0121(2) 0.0118(2) 0.0126(2) -0.00138(17) -0.00069(17) -0.00211(17) C57 0.0131(2) 0.0117(2) 0.0139(2) -0.00090(18) -0.00022(18) -0.00250(18) C58 0.0131(2) 0.0115(2) 0.0142(2) 0.00002(18) 0.00040(18) -0.00160(18) C59 0.0171(2) 0.0124(2) 0.0132(2) -0.00052(18) 0.00131(19) -0.00145(19) C60 0.0168(2) 0.0107(2) 0.0128(2) -0.00077(18) -0.00027(18) -0.00184(18) C61 0.0153(2) 0.0126(2) 0.0151(2) 0.00077(19) 0.00137(19) -0.00225(19) C62 0.0149(3) 0.0246(3) 0.0239(3) 0.0038(2) 0.0011(2) -0.0040(2) C64 0.0207(3) 0.0191(3) 0.0173(3) 0.0038(2) -0.0024(2) -0.0020(2) C63 0.0359(4) 0.0141(3) 0.0220(3) -0.0012(2) 0.0059(3) -0.0078(3) C68 0.0165(3) 0.0232(3) 0.0207(3) -0.0051(2) 0.0043(2) -0.0077(2) C67 0.0234(3) 0.0282(3) 0.0149(3) -0.0008(2) -0.0042(2) 0.0008(3) C66 0.0223(3) 0.0169(3) 0.0191(3) -0.0064(2) 0.0028(2) -0.0050(2) C50 0.0158(2) 0.0126(2) 0.0123(2) -0.00177(18) -0.00092(18) -0.00121(19) C51 0.0235(3) 0.0154(3) 0.0125(2) -0.00067(19) -0.0013(2) -0.0025(2) C52 0.0268(3) 0.0192(3) 0.0126(2) -0.0024(2) -0.0009(2) -0.0031(2) C53 0.0281(3) 0.0181(3) 0.0149(3) -0.0047(2) 0.0001(2) -0.0031(2) C54 0.0244(3) 0.0145(2) 0.0157(3) -0.0040(2) 0.0006(2) -0.0031(2) C49 0.0154(2) 0.0129(2) 0.0127(2) -0.00180(18) -0.00005(18) -0.00194(19) C36 0.0215(3) 0.0120(2) 0.0153(2) -0.00034(19) 0.0014(2) -0.0027(2) C37 0.0241(3) 0.0116(2) 0.0183(3) 0.0001(2) 0.0020(2) -0.0031(2) C38 0.0207(3) 0.0110(2) 0.0191(3) -0.0012(2) 0.0001(2) -0.0019(2) C39 0.0200(3) 0.0116(2) 0.0171(3) -0.00186(19) 0.0010(2) -0.0015(2) C40 0.0172(3) 0.0111(2) 0.0149(2) -0.00097(18) 0.00036(19) -0.00265(19) C41 0.0252(3) 0.0109(2) 0.0234(3) -0.0018(2) 0.0006(2) -0.0010(2) C42 0.0438(5) 0.0170(3) 0.0385(5) -0.0079(3) -0.0125(4) -0.0032(3) C44 0.0277(4) 0.0164(3) 0.0384(4) -0.0001(3) 0.0026(3) 0.0032(3) C43 0.0430(5) 0.0129(3) 0.0360(4) 0.0008(3) 0.0103(4) -0.0039(3) C46 0.0253(3) 0.0222(3) 0.0206(3) -0.0036(2) 0.0043(2) -0.0012(3) C48 0.0484(5) 0.0195(3) 0.0214(3) 0.0024(3) 0.0121(3) -0.0043(3) C47 0.0322(4) 0.0273(3) 0.0165(3) -0.0047(3) -0.0013(3) -0.0039(3) C65 0.0136(2) 0.0147(2) 0.0125(2) -0.00210(18) -0.00005(18) -0.00328(19) C35 0.0187(3) 0.0103(2) 0.0148(2) -0.00124(18) 0.00067(19) -0.00251(19) C45 0.0273(3) 0.0145(3) 0.0149(3) -0.0004(2) 0.0037(2) -0.0028(2) C73A 0.0289(10) 0.0273(10) 0.0293(11) -0.0042(8) 0.0008(8) 0.0036(7) C72A 0.0284(8) 0.0335(8) 0.0312(10) -0.0023(7) -0.0088(7) -0.0028(6) C71A 0.0223(6) 0.0382(9) 0.0236(6) -0.0027(6) -0.0017(5) -0.0041(5) C70A 0.0321(8) 0.0397(9) 0.0262(7) -0.0054(6) -0.0049(6) -0.0018(6) C69A 0.0320(15) 0.0335(12) 0.0324(16) -0.0088(9) -0.0075(13) 0.0001(10) C73B 0.042(2) 0.041(3) 0.040(3) -0.0036(19) 0.0047(17) -0.0095(17) C72B 0.0300(15) 0.0298(13) 0.065(3) -0.0046(13) -0.0003(15) -0.0047(11) C71B 0.0314(18) 0.0345(14) 0.0344(17) 0.0042(10) -0.0020(15) -0.0072(13) C70B 0.0461(17) 0.0291(13) 0.0340(15) 0.0037(10) -0.0090(12) -0.0077(12) C69B 0.064(7) 0.0329(19) 0.055(4) -0.0043(18) -0.029(4) -0.002(2) C69C 0.016(4) 0.035(2) 0.016(4) -0.005(2) 0.011(4) -0.006(2) C70C 0.014(2) 0.036(2) 0.025(3) -0.010(2) -0.004(2) -0.0057(17) C71C 0.019(3) 0.037(2) 0.021(3) 0.000(2) -0.009(3) -0.0092(18) C72C 0.035(3) 0.037(2) 0.013(3) 0.003(2) 0.006(3) -0.0076(19) C73C 0.044(4) 0.042(3) 0.127(13) 0.011(6) 0.025(5) -0.011(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 P1 2.0697(2) . ? P1 O1 1.6450(5) . ? P1 O2 1.6503(5) . ? P1 N1 1.7105(6) . ? P1 N2 1.7136(6) . ? O1 C1 1.3822(7) . ? O2 C21 1.3830(7) . ? N1 C6 1.3969(8) . ? N1 C15 1.3934(8) . ? N2 C20 1.3915(8) . ? N2 C26 1.3958(8) . ? C1 C2 1.3887(8) . ? C1 C6 1.3954(8) . ? C2 C3 1.4072(8) . ? C2 C11 1.5292(8) . ? C3 H3 0.9500 . ? C3 C4 1.3971(8) . ? C4 C5 1.4015(8) . ? C4 C7 1.5322(8) . ? C5 H5 0.9500 . ? C5 C6 1.3863(8) . ? C7 C8 1.5360(9) . ? C7 C10 1.5367(9) . ? C7 C9 1.5284(9) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C11 C12 1.5396(9) . ? C11 C14 1.5380(10) . ? C11 C13 1.5338(9) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C15 C16 1.3898(9) . ? C15 C20 1.4069(9) . ? C16 H16 0.9500 . ? C16 C17 1.3960(10) . ? C17 H17 0.9500 . ? C17 C18 1.3874(10) . ? C18 H18 0.9500 . ? C18 C19 1.3959(10) . ? C19 H19 0.9500 . ? C19 C20 1.3894(9) . ? C21 C22 1.3887(9) . ? C21 C26 1.3942(9) . ? C22 C23 1.4108(9) . ? C22 C31 1.5296(9) . ? C23 H23 0.9500 . ? C23 C24 1.3971(10) . ? C24 C25 1.4002(9) . ? C24 C27 1.5348(9) . ? C25 H25 0.9500 . ? C25 C26 1.3854(9) . ? C27 C28 1.5387(12) . ? C27 C30 1.5401(10) . ? C27 C29 1.5339(11) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C31 C32 1.5352(10) . ? C31 C34 1.5351(10) . ? C31 C33 1.5361(11) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? Cl2 P2 2.0671(3) . ? P2 O4 1.6466(5) . ? P2 O3 1.6449(5) . ? P2 N4 1.7116(6) . ? P2 N3 1.7142(6) . ? O4 C55 1.3835(7) . ? O3 C35 1.3839(8) . ? N4 C60 1.4024(8) . ? N4 C50 1.3956(8) . ? N3 C49 1.3908(8) . ? N3 C40 1.3954(8) . ? C55 C56 1.3888(8) . ? C55 C60 1.3983(9) . ? C56 C57 1.4058(8) . ? C56 C65 1.5289(8) . ? C57 H57 0.9500 . ? C57 C58 1.3957(9) . ? C58 C59 1.4030(9) . ? C58 C61 1.5336(9) . ? C59 H59 0.9500 . ? C59 C60 1.3865(8) . ? C61 C62 1.5359(10) . ? C61 C64 1.5374(10) . ? C61 C63 1.5320(10) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C68 C65 1.5353(9) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C67 C65 1.5400(10) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C66 C65 1.5328(9) . ? C50 C51 1.3907(9) . ? C50 C49 1.4076(9) . ? C51 H51 0.9500 . ? C51 C52 1.3946(9) . ? C52 H52 0.9500 . ? C52 C53 1.3899(10) . ? C53 H53 0.9500 . ? C53 C54 1.3954(10) . ? C54 H54 0.9500 . ? C54 C49 1.3901(9) . ? C36 C37 1.4085(9) . ? C36 C35 1.3875(9) . ? C36 C45 1.5295(9) . ? C37 H37 0.9500 . ? C37 C38 1.3993(10) . ? C38 C39 1.4008(9) . ? C38 C41 1.5339(9) . ? C39 H39 0.9500 . ? C39 C40 1.3864(9) . ? C40 C35 1.3962(9) . ? C41 C42 1.5390(12) . ? C41 C44 1.5366(11) . ? C41 C43 1.5316(11) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C46 C45 1.5393(11) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C48 C45 1.5328(10) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C47 C45 1.5393(11) . ? C73A H73A 0.9800 . ? C73A H73B 0.9800 . ? C73A H73C 0.9800 . ? C73A C72A 1.538(3) . ? C72A H72A 0.9900 . ? C72A H72B 0.9900 . ? C72A C71A 1.513(3) . ? C71A H71A 0.9900 . ? C71A H71B 0.9900 . ? C71A C70A 1.513(2) . ? C70A H70A 0.9900 . ? C70A H70B 0.9900 . ? C70A C69A 1.538(5) . ? C69A H69A 0.9800 . ? C69A H69B 0.9800 . ? C69A H69C 0.9800 . ? C73B H73D 0.9800 . ? C73B H73E 0.9800 . ? C73B H73F 0.9800 . ? C73B C72B 1.287(7) . ? C72B H72C 0.9900 . ? C72B H72D 0.9900 . ? C72B C71B 1.546(6) . ? C71B H71C 0.9900 . ? C71B H71D 0.9900 . ? C71B C70B 1.516(5) . ? C70B H70C 0.9900 . ? C70B H70D 0.9900 . ? C70B C69B 1.486(9) . ? C69B H69D 0.9800 . ? C69B H69E 0.9800 . ? C69B H69F 0.9800 . ? C69C H69G 0.9800 . ? C69C H69H 0.9800 . ? C69C H69I 0.9800 . ? C69C C70C 1.35(3) . ? C70C H70E 0.9900 . ? C70C H70F 0.9900 . ? C70C C71C 1.529(12) . ? C71C H71E 0.9900 . ? C71C H71F 0.9900 . ? C71C C72C 1.566(14) . ? C72C H72E 0.9900 . ? C72C H72F 0.9900 . ? C72C C73C 1.338(14) . ? C73C H73G 0.9800 . ? C73C H73H 0.9800 . ? C73C H73I 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 P1 Cl1 98.67(2) . . ? O1 P1 O2 86.08(2) . . ? O1 P1 N1 89.59(3) . . ? O1 P1 N2 159.88(3) . . ? O2 P1 Cl1 99.47(2) . . ? O2 P1 N1 156.87(3) . . ? O2 P1 N2 89.50(3) . . ? N1 P1 Cl1 103.65(2) . . ? N1 P1 N2 86.80(3) . . ? N2 P1 Cl1 101.41(2) . . ? C1 O1 P1 113.58(4) . . ? C21 O2 P1 113.35(4) . . ? C6 N1 P1 112.84(4) . . ? C15 N1 P1 116.67(4) . . ? C15 N1 C6 130.49(5) . . ? C20 N2 P1 116.67(4) . . ? C20 N2 C26 130.77(5) . . ? C26 N2 P1 112.53(4) . . ? O1 C1 C2 124.89(5) . . ? O1 C1 C6 112.34(5) . . ? C2 C1 C6 122.77(5) . . ? C1 C2 C3 115.01(5) . . ? C1 C2 C11 122.40(5) . . ? C3 C2 C11 122.51(5) . . ? C2 C3 H3 118.1 . . ? C4 C3 C2 123.72(5) . . ? C4 C3 H3 118.1 . . ? C3 C4 C5 118.99(5) . . ? C3 C4 C7 122.59(5) . . ? C5 C4 C7 118.42(5) . . ? C4 C5 H5 120.7 . . ? C6 C5 C4 118.57(5) . . ? C6 C5 H5 120.7 . . ? C1 C6 N1 108.50(5) . . ? C5 C6 N1 130.60(6) . . ? C5 C6 C1 120.81(5) . . ? C4 C7 C8 110.29(5) . . ? C4 C7 C10 108.63(5) . . ? C8 C7 C10 109.25(5) . . ? C9 C7 C4 111.98(5) . . ? C9 C7 C8 107.53(5) . . ? C9 C7 C10 109.12(6) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C2 C11 C12 110.68(5) . . ? C2 C11 C14 108.14(5) . . ? C2 C11 C13 111.91(5) . . ? C14 C11 C12 109.80(6) . . ? C13 C11 C12 107.31(5) . . ? C13 C11 C14 108.99(6) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 C15 C20 109.87(5) . . ? C16 C15 N1 129.59(6) . . ? C16 C15 C20 120.47(6) . . ? C15 C16 H16 120.7 . . ? C15 C16 C17 118.65(6) . . ? C17 C16 H16 120.7 . . ? C16 C17 H17 119.6 . . ? C18 C17 C16 120.86(6) . . ? C18 C17 H17 119.6 . . ? C17 C18 H18 119.6 . . ? C17 C18 C19 120.77(6) . . ? C19 C18 H18 119.6 . . ? C18 C19 H19 120.7 . . ? C20 C19 C18 118.67(6) . . ? C20 C19 H19 120.7 . . ? N2 C20 C15 109.84(5) . . ? C19 C20 N2 129.53(6) . . ? C19 C20 C15 120.53(6) . . ? O2 C21 C22 124.90(6) . . ? O2 C21 C26 112.29(5) . . ? C22 C21 C26 122.82(6) . . ? C21 C22 C23 115.10(6) . . ? C21 C22 C31 121.48(6) . . ? C23 C22 C31 123.42(6) . . ? C22 C23 H23 118.3 . . ? C24 C23 C22 123.43(6) . . ? C24 C23 H23 118.3 . . ? C23 C24 C25 119.08(6) . . ? C23 C24 C27 123.48(6) . . ? C25 C24 C27 117.41(6) . . ? C24 C25 H25 120.6 . . ? C26 C25 C24 118.74(6) . . ? C26 C25 H25 120.6 . . ? C21 C26 N2 108.78(5) . . ? C25 C26 N2 130.44(6) . . ? C25 C26 C21 120.71(6) . . ? C24 C27 C28 109.17(6) . . ? C24 C27 C30 108.44(6) . . ? C28 C27 C30 109.60(7) . . ? C29 C27 C24 113.10(6) . . ? C29 C27 C28 108.24(6) . . ? C29 C27 C30 108.25(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C22 C31 C32 109.42(6) . . ? C22 C31 C34 112.13(6) . . ? C22 C31 C33 109.63(6) . . ? C32 C31 C33 109.56(6) . . ? C34 C31 C32 107.08(6) . . ? C34 C31 C33 108.97(7) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O4 P2 Cl2 97.98(2) . . ? O4 P2 N4 89.39(3) . . ? O4 P2 N3 160.69(3) . . ? O3 P2 Cl2 100.24(2) . . ? O3 P2 O4 86.04(2) . . ? O3 P2 N4 155.62(3) . . ? O3 P2 N3 89.42(3) . . ? N4 P2 Cl2 104.11(2) . . ? N4 P2 N3 87.03(3) . . ? N3 P2 Cl2 101.30(2) . . ? C55 O4 P2 112.78(4) . . ? C35 O3 P2 113.03(4) . . ? C60 N4 P2 112.20(4) . . ? C50 N4 P2 116.27(4) . . ? C50 N4 C60 131.07(5) . . ? C49 N3 P2 116.38(4) . . ? C49 N3 C40 131.12(5) . . ? C40 N3 P2 112.50(4) . . ? O4 C55 C56 124.76(5) . . ? O4 C55 C60 112.17(5) . . ? C56 C55 C60 123.05(5) . . ? C55 C56 C57 114.95(5) . . ? C55 C56 C65 122.52(5) . . ? C57 C56 C65 122.50(5) . . ? C56 C57 H57 118.1 . . ? C58 C57 C56 123.75(6) . . ? C58 C57 H57 118.1 . . ? C57 C58 C59 119.12(5) . . ? C57 C58 C61 122.05(5) . . ? C59 C58 C61 118.83(5) . . ? C58 C59 H59 120.7 . . ? C60 C59 C58 118.63(6) . . ? C60 C59 H59 120.7 . . ? C55 C60 N4 108.34(5) . . ? C59 C60 N4 131.06(6) . . ? C59 C60 C55 120.51(6) . . ? C58 C61 C62 109.28(5) . . ? C58 C61 C64 109.46(5) . . ? C62 C61 C64 109.50(6) . . ? C63 C61 C58 112.20(5) . . ? C63 C61 C62 108.14(6) . . ? C63 C61 C64 108.21(6) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C65 C68 H68A 109.5 . . ? C65 C68 H68B 109.5 . . ? C65 C68 H68C 109.5 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? N4 C50 C49 109.95(5) . . ? C51 C50 N4 129.46(6) . . ? C51 C50 C49 120.52(6) . . ? C50 C51 H51 120.7 . . ? C50 C51 C52 118.60(6) . . ? C52 C51 H51 120.7 . . ? C51 C52 H52 119.6 . . ? C53 C52 C51 120.86(6) . . ? C53 C52 H52 119.6 . . ? C52 C53 H53 119.6 . . ? C52 C53 C54 120.82(6) . . ? C54 C53 H53 119.6 . . ? C53 C54 H54 120.7 . . ? C49 C54 C53 118.62(6) . . ? C49 C54 H54 120.7 . . ? N3 C49 C50 109.97(5) . . ? C54 C49 N3 129.44(6) . . ? C54 C49 C50 120.54(6) . . ? C37 C36 C45 123.10(6) . . ? C35 C36 C37 114.99(6) . . ? C35 C36 C45 121.91(6) . . ? C36 C37 H37 118.2 . . ? C38 C37 C36 123.55(6) . . ? C38 C37 H37 118.2 . . ? C37 C38 C39 119.10(6) . . ? C37 C38 C41 122.54(6) . . ? C39 C38 C41 118.36(6) . . ? C38 C39 H39 120.7 . . ? C40 C39 C38 118.67(6) . . ? C40 C39 H39 120.7 . . ? N3 C40 C35 108.40(5) . . ? C39 C40 N3 130.99(6) . . ? C39 C40 C35 120.60(6) . . ? C38 C41 C42 108.88(6) . . ? C38 C41 C44 109.64(6) . . ? C44 C41 C42 109.07(7) . . ? C43 C41 C38 112.66(6) . . ? C43 C41 C42 108.34(7) . . ? C43 C41 C44 108.18(7) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? C56 C65 C68 110.30(5) . . ? C56 C65 C67 108.54(5) . . ? C56 C65 C66 111.83(5) . . ? C68 C65 C67 110.09(6) . . ? C66 C65 C68 106.95(5) . . ? C66 C65 C67 109.11(6) . . ? O3 C35 C36 124.56(6) . . ? O3 C35 C40 112.37(5) . . ? C36 C35 C40 123.07(6) . . ? C36 C45 C46 109.53(6) . . ? C36 C45 C48 111.87(6) . . ? C36 C45 C47 109.58(6) . . ? C46 C45 C47 109.94(6) . . ? C48 C45 C46 108.02(7) . . ? C48 C45 C47 107.87(7) . . ? H73A C73A H73B 109.5 . . ? H73A C73A H73C 109.5 . . ? H73B C73A H73C 109.5 . . ? C72A C73A H73A 109.5 . . ? C72A C73A H73B 109.5 . . ? C72A C73A H73C 109.5 . . ? C73A C72A H72A 109.6 . . ? C73A C72A H72B 109.6 . . ? H72A C72A H72B 108.1 . . ? C71A C72A C73A 110.3(2) . . ? C71A C72A H72A 109.6 . . ? C71A C72A H72B 109.6 . . ? C72A C71A H71A 109.0 . . ? C72A C71A H71B 109.0 . . ? H71A C71A H71B 107.8 . . ? C70A C71A C72A 112.92(15) . . ? C70A C71A H71A 109.0 . . ? C70A C71A H71B 109.0 . . ? C71A C70A H70A 108.8 . . ? C71A C70A H70B 108.8 . . ? C71A C70A C69A 113.9(2) . . ? H70A C70A H70B 107.7 . . ? C69A C70A H70A 108.8 . . ? C69A C70A H70B 108.8 . . ? C70A C69A H69A 109.5 . . ? C70A C69A H69B 109.5 . . ? C70A C69A H69C 109.5 . . ? H69A C69A H69B 109.5 . . ? H69A C69A H69C 109.5 . . ? H69B C69A H69C 109.5 . . ? H73D C73B H73E 109.5 . . ? H73D C73B H73F 109.5 . . ? H73E C73B H73F 109.5 . . ? C72B C73B H73D 109.5 . . ? C72B C73B H73E 109.5 . . ? C72B C73B H73F 109.5 . . ? C73B C72B H72C 108.5 . . ? C73B C72B H72D 108.5 . . ? C73B C72B C71B 115.1(5) . . ? H72C C72B H72D 107.5 . . ? C71B C72B H72C 108.5 . . ? C71B C72B H72D 108.5 . . ? C72B C71B H71C 108.9 . . ? C72B C71B H71D 108.9 . . ? H71C C71B H71D 107.7 . . ? C70B C71B C72B 113.3(4) . . ? C70B C71B H71C 108.9 . . ? C70B C71B H71D 108.9 . . ? C71B C70B H70C 108.6 . . ? C71B C70B H70D 108.6 . . ? H70C C70B H70D 107.6 . . ? C69B C70B C71B 114.6(5) . . ? C69B C70B H70C 108.6 . . ? C69B C70B H70D 108.6 . . ? C70B C69B H69D 109.5 . . ? C70B C69B H69E 109.5 . . ? C70B C69B H69F 109.5 . . ? H69D C69B H69E 109.5 . . ? H69D C69B H69F 109.5 . . ? H69E C69B H69F 109.5 . . ? H69G C69C H69H 109.5 . . ? H69G C69C H69I 109.5 . . ? H69H C69C H69I 109.5 . . ? C70C C69C H69G 109.5 . . ? C70C C69C H69H 109.5 . . ? C70C C69C H69I 109.5 . . ? C69C C70C H70E 107.5 . . ? C69C C70C H70F 107.5 . . ? C69C C70C C71C 119.3(11) . . ? H70E C70C H70F 107.0 . . ? C71C C70C H70E 107.5 . . ? C71C C70C H70F 107.5 . . ? C70C C71C H71E 108.2 . . ? C70C C71C H71F 108.2 . . ? C70C C71C C72C 116.2(7) . . ? H71E C71C H71F 107.4 . . ? C72C C71C H71E 108.2 . . ? C72C C71C H71F 108.2 . . ? C71C C72C H72E 111.9 . . ? C71C C72C H72F 111.9 . . ? H72E C72C H72F 109.6 . . ? C73C C72C C71C 99.6(9) . . ? C73C C72C H72E 111.9 . . ? C73C C72C H72F 111.9 . . ? C72C C73C H73G 109.5 . . ? C72C C73C H73H 109.5 . . ? C72C C73C H73I 109.5 . . ? H73G C73C H73H 109.5 . . ? H73G C73C H73I 109.5 . . ? H73H C73C H73I 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl1 P1 O1 C1 88.08(4) . . . . ? Cl1 P1 O2 C21 -84.90(4) . . . . ? Cl1 P1 N1 C6 -82.34(5) . . . . ? Cl1 P1 N1 C15 97.32(5) . . . . ? Cl1 P1 N2 C20 -99.84(5) . . . . ? Cl1 P1 N2 C26 82.00(5) . . . . ? P1 O1 C1 C2 -168.24(5) . . . . ? P1 O1 C1 C6 11.36(7) . . . . ? P1 O2 C21 C22 168.05(5) . . . . ? P1 O2 C21 C26 -11.90(7) . . . . ? P1 N1 C6 C1 -12.80(7) . . . . ? P1 N1 C6 C5 163.77(6) . . . . ? P1 N1 C15 C16 -179.96(6) . . . . ? P1 N1 C15 C20 3.02(7) . . . . ? P1 N2 C20 C15 -2.47(7) . . . . ? P1 N2 C20 C19 -178.87(6) . . . . ? P1 N2 C26 C21 13.77(7) . . . . ? P1 N2 C26 C25 -163.01(6) . . . . ? O1 P1 O2 C21 176.95(5) . . . . ? O1 P1 N1 C6 16.49(5) . . . . ? O1 P1 N1 C15 -163.85(5) . . . . ? O1 P1 N2 C20 83.48(9) . . . . ? O1 P1 N2 C26 -94.68(8) . . . . ? O1 C1 C2 C3 176.22(6) . . . . ? O1 C1 C2 C11 -0.56(10) . . . . ? O1 C1 C6 N1 1.22(7) . . . . ? O1 C1 C6 C5 -175.75(6) . . . . ? O2 P1 O1 C1 -172.93(5) . . . . ? O2 P1 N1 C6 95.49(8) . . . . ? O2 P1 N1 C15 -84.85(8) . . . . ? O2 P1 N2 C20 160.61(5) . . . . ? O2 P1 N2 C26 -17.56(5) . . . . ? O2 C21 C22 C23 -176.89(6) . . . . ? O2 C21 C22 C31 2.84(10) . . . . ? O2 C21 C26 N2 -1.51(8) . . . . ? O2 C21 C26 C25 175.64(6) . . . . ? N1 P1 O1 C1 -15.67(5) . . . . ? N1 P1 O2 C21 97.23(7) . . . . ? N1 P1 N2 C20 3.45(5) . . . . ? N1 P1 N2 C26 -174.71(5) . . . . ? N1 C15 C16 C17 -177.74(7) . . . . ? N1 C15 C20 N2 -0.33(8) . . . . ? N1 C15 C20 C19 176.45(6) . . . . ? N2 P1 O1 C1 -95.21(8) . . . . ? N2 P1 O2 C21 16.59(5) . . . . ? N2 P1 N1 C6 176.68(5) . . . . ? N2 P1 N1 C15 -3.66(5) . . . . ? C1 C2 C3 C4 0.29(9) . . . . ? C1 C2 C11 C12 -49.47(8) . . . . ? C1 C2 C11 C14 70.83(8) . . . . ? C1 C2 C11 C13 -169.11(6) . . . . ? C2 C1 C6 N1 -179.16(6) . . . . ? C2 C1 C6 C5 3.87(10) . . . . ? C2 C3 C4 C5 2.25(9) . . . . ? C2 C3 C4 C7 -178.19(6) . . . . ? C3 C2 C11 C12 133.98(6) . . . . ? C3 C2 C11 C14 -105.72(7) . . . . ? C3 C2 C11 C13 14.34(8) . . . . ? C3 C4 C5 C6 -1.80(9) . . . . ? C3 C4 C7 C8 126.75(6) . . . . ? C3 C4 C7 C10 -113.54(7) . . . . ? C3 C4 C7 C9 7.05(9) . . . . ? C4 C5 C6 N1 -177.32(6) . . . . ? C4 C5 C6 C1 -1.10(9) . . . . ? C5 C4 C7 C8 -53.70(8) . . . . ? C5 C4 C7 C10 66.01(7) . . . . ? C5 C4 C7 C9 -173.40(6) . . . . ? C6 N1 C15 C16 -0.37(12) . . . . ? C6 N1 C15 C20 -177.39(6) . . . . ? C6 C1 C2 C3 -3.34(9) . . . . ? C6 C1 C2 C11 179.87(6) . . . . ? C7 C4 C5 C6 178.62(6) . . . . ? C11 C2 C3 C4 177.08(6) . . . . ? C15 N1 C6 C1 167.60(6) . . . . ? C15 N1 C6 C5 -15.83(12) . . . . ? C15 C16 C17 C18 1.76(12) . . . . ? C16 C15 C20 N2 -177.66(6) . . . . ? C16 C15 C20 C19 -0.88(10) . . . . ? C16 C17 C18 C19 -0.66(12) . . . . ? C17 C18 C19 C20 -1.22(11) . . . . ? C18 C19 C20 N2 178.05(7) . . . . ? C18 C19 C20 C15 1.98(10) . . . . ? C20 N2 C26 C21 -164.06(7) . . . . ? C20 N2 C26 C25 19.16(12) . . . . ? C20 C15 C16 C17 -1.00(10) . . . . ? C21 C22 C23 C24 0.18(10) . . . . ? C21 C22 C31 C32 56.03(9) . . . . ? C21 C22 C31 C34 174.68(7) . . . . ? C21 C22 C31 C33 -64.15(8) . . . . ? C22 C21 C26 N2 178.54(6) . . . . ? C22 C21 C26 C25 -4.31(10) . . . . ? C22 C23 C24 C25 -2.18(11) . . . . ? C22 C23 C24 C27 175.72(7) . . . . ? C23 C22 C31 C32 -124.26(7) . . . . ? C23 C22 C31 C34 -5.61(10) . . . . ? C23 C22 C31 C33 115.56(8) . . . . ? C23 C24 C25 C26 0.99(10) . . . . ? C23 C24 C27 C28 128.52(8) . . . . ? C23 C24 C27 C30 -112.11(8) . . . . ? C23 C24 C27 C29 7.96(10) . . . . ? C24 C25 C26 N2 178.56(7) . . . . ? C24 C25 C26 C21 2.10(10) . . . . ? C25 C24 C27 C28 -53.55(8) . . . . ? C25 C24 C27 C30 65.82(9) . . . . ? C25 C24 C27 C29 -174.11(7) . . . . ? C26 N2 C20 C15 175.29(6) . . . . ? C26 N2 C20 C19 -1.11(12) . . . . ? C26 C21 C22 C23 3.05(10) . . . . ? C26 C21 C22 C31 -177.22(6) . . . . ? C27 C24 C25 C26 -177.03(6) . . . . ? C31 C22 C23 C24 -179.54(7) . . . . ? Cl2 P2 O4 C55 83.41(4) . . . . ? Cl2 P2 O3 C35 -82.81(4) . . . . ? Cl2 P2 N4 C60 -77.90(5) . . . . ? Cl2 P2 N4 C50 95.16(5) . . . . ? Cl2 P2 N3 C49 -97.90(5) . . . . ? Cl2 P2 N3 C40 81.41(5) . . . . ? P2 O4 C55 C56 -162.02(5) . . . . ? P2 O4 C55 C60 16.64(7) . . . . ? P2 O3 C35 C36 165.82(6) . . . . ? P2 O3 C35 C40 -14.16(7) . . . . ? P2 N4 C60 C55 -14.12(7) . . . . ? P2 N4 C60 C59 162.35(6) . . . . ? P2 N4 C50 C51 -178.69(6) . . . . ? P2 N4 C50 C49 4.31(7) . . . . ? P2 N3 C49 C50 -4.67(7) . . . . ? P2 N3 C49 C54 177.95(6) . . . . ? P2 N3 C40 C39 -164.62(6) . . . . ? P2 N3 C40 C35 14.03(7) . . . . ? O4 P2 O3 C35 179.79(5) . . . . ? O4 P2 N4 C60 20.17(5) . . . . ? O4 P2 N4 C50 -166.77(5) . . . . ? O4 P2 N3 C49 85.50(9) . . . . ? O4 P2 N3 C40 -95.19(9) . . . . ? O4 C55 C56 C57 178.34(6) . . . . ? O4 C55 C56 C65 0.25(10) . . . . ? O4 C55 C60 N4 -1.14(7) . . . . ? O4 C55 C60 C59 -178.05(6) . . . . ? O3 P2 O4 C55 -176.79(5) . . . . ? O3 P2 N4 C60 99.17(7) . . . . ? O3 P2 N4 C50 -87.77(8) . . . . ? O3 P2 N3 C49 161.77(5) . . . . ? O3 P2 N3 C40 -18.92(5) . . . . ? N4 P2 O4 C55 -20.75(5) . . . . ? N4 P2 O3 C35 100.08(7) . . . . ? N4 P2 N3 C49 5.90(5) . . . . ? N4 P2 N3 C40 -174.79(5) . . . . ? N4 C50 C51 C52 -178.76(7) . . . . ? N4 C50 C49 N3 0.22(8) . . . . ? N4 C50 C49 C54 177.87(6) . . . . ? N3 P2 O4 C55 -99.96(8) . . . . ? N3 P2 O3 C35 18.57(5) . . . . ? N3 P2 N4 C60 -178.81(5) . . . . ? N3 P2 N4 C50 -5.75(5) . . . . ? N3 C40 C35 O3 -0.32(8) . . . . ? N3 C40 C35 C36 179.70(6) . . . . ? C55 C56 C57 C58 -0.09(9) . . . . ? C55 C56 C65 C68 -52.59(8) . . . . ? C55 C56 C65 C67 68.10(8) . . . . ? C55 C56 C65 C66 -171.48(6) . . . . ? C56 C55 C60 N4 177.55(6) . . . . ? C56 C55 C60 C59 0.64(10) . . . . ? C56 C57 C58 C59 -0.06(10) . . . . ? C56 C57 C58 C61 -179.62(6) . . . . ? C57 C56 C65 C68 129.47(6) . . . . ? C57 C56 C65 C67 -109.84(7) . . . . ? C57 C56 C65 C66 10.58(8) . . . . ? C57 C58 C59 C60 0.50(9) . . . . ? C57 C58 C61 C62 116.00(7) . . . . ? C57 C58 C61 C64 -124.08(6) . . . . ? C57 C58 C61 C63 -3.94(9) . . . . ? C58 C59 C60 N4 -176.89(6) . . . . ? C58 C59 C60 C55 -0.77(10) . . . . ? C59 C58 C61 C62 -63.55(8) . . . . ? C59 C58 C61 C64 56.36(8) . . . . ? C59 C58 C61 C63 176.51(6) . . . . ? C60 N4 C50 C51 -7.22(12) . . . . ? C60 N4 C50 C49 175.78(6) . . . . ? C60 C55 C56 C57 -0.19(9) . . . . ? C60 C55 C56 C65 -178.28(6) . . . . ? C61 C58 C59 C60 -179.94(6) . . . . ? C50 N4 C60 C55 174.14(6) . . . . ? C50 N4 C60 C59 -9.38(12) . . . . ? C50 C51 C52 C53 1.77(11) . . . . ? C51 C50 C49 N3 -177.09(6) . . . . ? C51 C50 C49 C54 0.55(10) . . . . ? C51 C52 C53 C54 -0.01(12) . . . . ? C52 C53 C54 C49 -1.48(11) . . . . ? C53 C54 C49 N3 178.35(7) . . . . ? C53 C54 C49 C50 1.21(10) . . . . ? C49 N3 C40 C39 14.56(12) . . . . ? C49 N3 C40 C35 -166.79(7) . . . . ? C49 C50 C51 C52 -2.04(10) . . . . ? C36 C37 C38 C39 -0.50(11) . . . . ? C36 C37 C38 C41 179.73(7) . . . . ? C37 C36 C35 O3 -179.84(6) . . . . ? C37 C36 C35 C40 0.14(10) . . . . ? C37 C36 C45 C46 -118.24(8) . . . . ? C37 C36 C45 C48 1.50(11) . . . . ? C37 C36 C45 C47 121.08(8) . . . . ? C37 C38 C39 C40 -0.86(10) . . . . ? C37 C38 C41 C42 118.71(8) . . . . ? C37 C38 C41 C44 -122.03(8) . . . . ? C37 C38 C41 C43 -1.50(11) . . . . ? C38 C39 C40 N3 -179.67(7) . . . . ? C38 C39 C40 C35 1.82(10) . . . . ? C39 C38 C41 C42 -61.06(9) . . . . ? C39 C38 C41 C44 58.20(9) . . . . ? C39 C38 C41 C43 178.73(7) . . . . ? C39 C40 C35 O3 178.49(6) . . . . ? C39 C40 C35 C36 -1.49(11) . . . . ? C40 N3 C49 C50 176.18(7) . . . . ? C40 N3 C49 C54 -1.19(12) . . . . ? C41 C38 C39 C40 178.92(6) . . . . ? C65 C56 C57 C58 177.99(6) . . . . ? C35 C36 C37 C38 0.85(11) . . . . ? C35 C36 C45 C46 62.16(9) . . . . ? C35 C36 C45 C48 -178.10(7) . . . . ? C35 C36 C45 C47 -58.52(9) . . . . ? C45 C36 C37 C38 -178.77(7) . . . . ? C45 C36 C35 O3 -0.21(11) . . . . ? C45 C36 C35 C40 179.76(7) . . . . ? C73A C72A C71A C70A -175.0(2) . . . . ? C72A C71A C70A C69A 179.6(2) . . . . ? C73B C72B C71B C70B 64.2(7) . . . . ? C72B C71B C70B C69B 175.9(6) . . . . ? C69C C70C C71C C72C -176.2(13) . . . . ? C70C C71C C72C C73C 164.6(11) . . . . ? _shelx_res_file ; TITL mo_1273_cg_0m_a.res in P-1 mo_1273_cg_0m.res created by SHELXL-2016/6 at 10:40:23 on 17-Nov-2021 REM Old TITL mo_1273_CG_0m in P-1 REM SHELXT solution in P-1 REM R1 0.175, Rweak 0.013, Alpha 0.068, Orientation as input REM Formula found by SHELXT: C73 N4 O4 P2 Cl2 CELL 0.71073 11.6562 17.0418 17.5986 84.206 83.351 82.27 ZERR 2 0.0007 0.0008 0.0011 0.002 0.002 0.002 LATT 1 SFAC C H Cl N O P UNIT 146 200 4 8 8 4 RIGU 0.0005 0.0005 C69C > C73C RIGU 0.001 0.001 C73B > C69B SUMP 1 0.0001 1 2 1 3 1 4 L.S. 8 PLAN 19 SIZE 0.22 0.384 0.41 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT -1 1 0 OMIT 1 1 0 OMIT 2 3 1 OMIT -1 3 0 OMIT -1 2 1 OMIT -1 -1 1 OMIT 0 9 2 OMIT 9 3 6 REM REM REM WGHT 0.050500 0.790700 FVAR 0.30907 0.56703 0.31685 0.11610 CL1 3 0.501237 0.275502 0.040491 11.00000 0.01587 0.02101 = 0.01935 -0.00158 -0.00352 -0.00227 P1 6 0.652020 0.260486 0.094725 11.00000 0.01382 0.00957 = 0.01224 -0.00145 0.00061 -0.00207 O1 5 0.708105 0.340300 0.055084 11.00000 0.01757 0.00935 = 0.01375 -0.00237 0.00278 -0.00266 O2 5 0.741001 0.211733 0.030669 11.00000 0.01699 0.00925 = 0.01490 -0.00258 0.00201 -0.00240 N1 4 0.611305 0.306613 0.177307 11.00000 0.01968 0.00983 = 0.01227 -0.00111 0.00221 -0.00290 N2 4 0.638876 0.172695 0.149825 11.00000 0.01934 0.01025 = 0.01409 -0.00128 0.00210 -0.00308 C1 1 0.671488 0.407023 0.094281 11.00000 0.01433 0.01035 = 0.01258 -0.00242 0.00067 -0.00154 C2 1 0.689263 0.484080 0.066346 11.00000 0.01262 0.01067 = 0.01190 -0.00143 0.00003 -0.00155 C3 1 0.638081 0.543319 0.114282 11.00000 0.01362 0.01095 = 0.01319 -0.00195 0.00040 -0.00185 AFIX 43 H3 2 0.647520 0.597046 0.097525 11.00000 -1.20000 AFIX 0 C4 1 0.574170 0.527608 0.185120 11.00000 0.01292 0.01125 = 0.01248 -0.00270 0.00014 -0.00158 C5 1 0.562781 0.448513 0.212097 11.00000 0.01662 0.01183 = 0.01275 -0.00190 0.00171 -0.00241 AFIX 43 H5 2 0.521683 0.436076 0.260724 11.00000 -1.20000 AFIX 0 C6 1 0.612787 0.388816 0.166289 11.00000 0.01560 0.01015 = 0.01286 -0.00127 0.00057 -0.00196 C7 1 0.516419 0.593537 0.235087 11.00000 0.01302 0.01210 = 0.01374 -0.00339 0.00029 -0.00163 C8 1 0.386716 0.585304 0.256097 11.00000 0.01355 0.01961 = 0.02195 -0.00703 0.00212 -0.00256 AFIX 137 H8A 2 0.346833 0.593243 0.209350 11.00000 -1.50000 H8B 2 0.352150 0.625328 0.291097 11.00000 -1.50000 H8C 2 0.378411 0.532088 0.281249 11.00000 -1.50000 AFIX 0 C10 1 0.577024 0.586197 0.308970 11.00000 0.02111 0.02261 = 0.01824 -0.00773 -0.00519 -0.00045 AFIX 137 H10A 2 0.572246 0.533174 0.335536 11.00000 -1.50000 H10B 2 0.538558 0.626534 0.342544 11.00000 -1.50000 H10C 2 0.658918 0.594204 0.295949 11.00000 -1.50000 AFIX 0 C9 1 0.524740 0.676236 0.193857 11.00000 0.02527 0.01226 = 0.02190 -0.00337 0.00572 -0.00178 AFIX 137 H9A 2 0.606773 0.684347 0.182025 11.00000 -1.50000 H9B 2 0.485008 0.716560 0.227034 11.00000 -1.50000 H9C 2 0.487775 0.680825 0.146076 11.00000 -1.50000 AFIX 0 C11 1 0.753926 0.503440 -0.012587 11.00000 0.01421 0.01288 = 0.01208 -0.00120 0.00093 -0.00216 C12 1 0.870161 0.448977 -0.023253 11.00000 0.01686 0.01664 = 0.02209 -0.00080 0.00589 -0.00031 AFIX 137 H12A 2 0.854801 0.393992 -0.024420 11.00000 -1.50000 H12B 2 0.915623 0.452320 0.019540 11.00000 -1.50000 H12C 2 0.914047 0.465951 -0.071667 11.00000 -1.50000 AFIX 0 C14 1 0.675980 0.491087 -0.074068 11.00000 0.02470 0.02862 = 0.01406 -0.00182 -0.00309 -0.00869 AFIX 137 H14A 2 0.715077 0.504446 -0.125185 11.00000 -1.50000 H14B 2 0.601865 0.525520 -0.066741 11.00000 -1.50000 H14C 2 0.661333 0.435423 -0.069452 11.00000 -1.50000 AFIX 0 C13 1 0.782024 0.589495 -0.023324 11.00000 0.02049 0.01375 = 0.01660 0.00056 0.00249 -0.00366 AFIX 137 H13A 2 0.828103 0.598664 0.017383 11.00000 -1.50000 H13B 2 0.709387 0.625963 -0.020771 11.00000 -1.50000 H13C 2 0.826533 0.598839 -0.073443 11.00000 -1.50000 AFIX 0 C15 1 0.581896 0.258166 0.243386 11.00000 0.01557 0.01246 = 0.01266 0.00039 0.00025 -0.00200 C16 1 0.545973 0.278395 0.317732 11.00000 0.02508 0.01595 = 0.01339 -0.00074 0.00143 -0.00107 AFIX 43 H16 2 0.535678 0.332354 0.329161 11.00000 -1.20000 AFIX 0 C17 1 0.525328 0.217809 0.375274 11.00000 0.02668 0.01966 = 0.01377 0.00140 0.00157 -0.00076 AFIX 43 H17 2 0.498628 0.230871 0.426066 11.00000 -1.20000 AFIX 0 C18 1 0.543294 0.138768 0.359252 11.00000 0.02466 0.01815 = 0.01627 0.00385 0.00137 -0.00214 AFIX 43 H18 2 0.529544 0.098347 0.399302 11.00000 -1.20000 AFIX 0 C19 1 0.581338 0.117942 0.284973 11.00000 0.02161 0.01412 = 0.01721 0.00224 0.00066 -0.00264 AFIX 43 H19 2 0.595031 0.063738 0.274298 11.00000 -1.20000 AFIX 0 C20 1 0.598778 0.178074 0.226963 11.00000 0.01431 0.01265 = 0.01410 -0.00021 0.00028 -0.00252 C21 1 0.736046 0.130652 0.039114 11.00000 0.01495 0.00994 = 0.01672 -0.00242 0.00042 -0.00300 C22 1 0.785566 0.078065 -0.014396 11.00000 0.01511 0.01254 = 0.01875 -0.00445 0.00097 -0.00330 C23 1 0.764484 -0.001511 0.004594 11.00000 0.01748 0.01204 = 0.02327 -0.00504 0.00114 -0.00387 AFIX 43 H23 2 0.796747 -0.039813 -0.030143 11.00000 -1.20000 AFIX 0 C24 1 0.698641 -0.026934 0.071811 11.00000 0.01669 0.01092 = 0.02364 -0.00288 -0.00055 -0.00360 C25 1 0.653769 0.028140 0.124940 11.00000 0.01941 0.01125 = 0.02070 -0.00146 0.00092 -0.00428 AFIX 43 H25 2 0.609776 0.012098 0.171431 11.00000 -1.20000 AFIX 0 C26 1 0.674748 0.106469 0.108418 11.00000 0.01644 0.01042 = 0.01680 -0.00222 0.00062 -0.00262 C27 1 0.668717 -0.112269 0.089988 11.00000 0.01748 0.01101 = 0.02937 -0.00272 -0.00145 -0.00444 C28 1 0.702132 -0.143628 0.170579 11.00000 0.02843 0.01383 = 0.03365 0.00164 -0.00524 -0.00500 AFIX 137 H28A 2 0.785073 -0.140712 0.172743 11.00000 -1.50000 H28B 2 0.686631 -0.198976 0.181468 11.00000 -1.50000 H28C 2 0.655975 -0.111168 0.208852 11.00000 -1.50000 AFIX 0 C30 1 0.536739 -0.111131 0.088079 11.00000 0.01879 0.01756 = 0.04276 -0.00376 -0.00321 -0.00619 AFIX 137 H30A 2 0.494627 -0.076537 0.126034 11.00000 -1.50000 H30B 2 0.516005 -0.165172 0.100224 11.00000 -1.50000 H30C 2 0.515604 -0.090962 0.036766 11.00000 -1.50000 AFIX 0 C29 1 0.732144 -0.169510 0.032522 11.00000 0.02611 0.01431 = 0.03875 -0.00885 0.00103 -0.00545 AFIX 137 H29A 2 0.709005 -0.151947 -0.018868 11.00000 -1.50000 H29B 2 0.711539 -0.223161 0.047796 11.00000 -1.50000 H29C 2 0.816410 -0.169993 0.031925 11.00000 -1.50000 AFIX 0 C31 1 0.856919 0.105999 -0.088267 11.00000 0.01886 0.01579 = 0.01851 -0.00581 0.00338 -0.00492 C32 1 0.956807 0.147690 -0.068034 11.00000 0.01675 0.02316 = 0.02399 -0.00101 0.00080 -0.00638 AFIX 137 H32A 2 0.924670 0.193941 -0.040047 11.00000 -1.50000 H32B 2 1.003060 0.165114 -0.115312 11.00000 -1.50000 H32C 2 1.006454 0.110630 -0.035827 11.00000 -1.50000 AFIX 0 C34 1 0.912181 0.036471 -0.134753 11.00000 0.04571 0.02404 = 0.03656 -0.01541 0.02167 -0.01220 AFIX 137 H34A 2 0.962092 -0.001052 -0.103116 11.00000 -1.50000 H34B 2 0.958996 0.056733 -0.180597 11.00000 -1.50000 H34C 2 0.850736 0.009345 -0.150221 11.00000 -1.50000 AFIX 0 C33 1 0.778517 0.164154 -0.138310 11.00000 0.02359 0.03854 = 0.01775 0.00002 -0.00293 -0.00688 AFIX 137 H33A 2 0.716281 0.136956 -0.152588 11.00000 -1.50000 H33B 2 0.824954 0.183249 -0.184842 11.00000 -1.50000 H33C 2 0.744295 0.209359 -0.109428 11.00000 -1.50000 AFIX 0 CL2 3 0.984174 0.288934 0.458719 11.00000 0.01806 0.02125 = 0.02039 0.00009 -0.00509 -0.00307 P2 6 0.829176 0.304906 0.409444 11.00000 0.01538 0.01018 = 0.01172 -0.00068 -0.00003 -0.00235 O4 5 0.772827 0.388575 0.445908 11.00000 0.01958 0.01009 = 0.01335 -0.00095 0.00179 -0.00347 O3 5 0.745485 0.260996 0.477912 11.00000 0.02028 0.01013 = 0.01406 -0.00107 0.00244 -0.00372 N4 4 0.860428 0.357301 0.322990 11.00000 0.02099 0.01037 = 0.01217 -0.00130 0.00074 -0.00223 N3 4 0.843174 0.222068 0.359759 11.00000 0.01973 0.01097 = 0.01297 -0.00156 0.00189 -0.00302 C55 1 0.811896 0.454770 0.404111 11.00000 0.01528 0.01076 = 0.01275 0.00006 -0.00009 -0.00285 C56 1 0.804415 0.529176 0.431366 11.00000 0.01206 0.01177 = 0.01256 -0.00138 -0.00069 -0.00211 C57 1 0.852670 0.587226 0.379511 11.00000 0.01315 0.01167 = 0.01387 -0.00090 -0.00022 -0.00250 AFIX 43 H57 2 0.849586 0.639150 0.395473 11.00000 -1.20000 AFIX 0 C58 1 0.904848 0.572932 0.305922 11.00000 0.01307 0.01151 = 0.01419 0.00002 0.00040 -0.00160 C59 1 0.910493 0.496665 0.281152 11.00000 0.01713 0.01237 = 0.01321 -0.00052 0.00131 -0.00145 AFIX 43 H59 2 0.946117 0.485358 0.231468 11.00000 -1.20000 AFIX 0 C60 1 0.863003 0.438139 0.330687 11.00000 0.01682 0.01065 = 0.01285 -0.00077 -0.00027 -0.00184 C61 1 0.957137 0.637902 0.251317 11.00000 0.01528 0.01261 = 0.01512 0.00077 0.00137 -0.00225 C62 1 1.088951 0.614333 0.235114 11.00000 0.01490 0.02457 = 0.02391 0.00378 0.00106 -0.00395 AFIX 137 H62A 2 1.125457 0.611921 0.282875 11.00000 -1.50000 H62B 2 1.121792 0.653916 0.197499 11.00000 -1.50000 H62C 2 1.103710 0.562124 0.214629 11.00000 -1.50000 AFIX 0 C64 1 0.900902 0.647134 0.175573 11.00000 0.02067 0.01906 = 0.01727 0.00384 -0.00239 -0.00200 AFIX 137 H64A 2 0.914116 0.596310 0.152442 11.00000 -1.50000 H64B 2 0.935700 0.687711 0.140193 11.00000 -1.50000 H64C 2 0.817043 0.663267 0.185799 11.00000 -1.50000 AFIX 0 C63 1 0.937190 0.718592 0.285154 11.00000 0.03594 0.01410 = 0.02197 -0.00118 0.00587 -0.00784 AFIX 137 H63A 2 0.853461 0.734467 0.296522 11.00000 -1.50000 H63B 2 0.970313 0.758478 0.248033 11.00000 -1.50000 H63C 2 0.975036 0.714450 0.332555 11.00000 -1.50000 AFIX 0 C68 1 0.629516 0.519226 0.528288 11.00000 0.01645 0.02316 = 0.02069 -0.00509 0.00430 -0.00771 AFIX 137 H68A 2 0.580309 0.546184 0.489584 11.00000 -1.50000 H68B 2 0.594861 0.532824 0.579454 11.00000 -1.50000 H68C 2 0.635642 0.461596 0.525862 11.00000 -1.50000 AFIX 0 C67 1 0.831700 0.500618 0.570202 11.00000 0.02341 0.02818 = 0.01490 -0.00080 -0.00421 0.00085 AFIX 137 H67A 2 0.839488 0.443564 0.564073 11.00000 -1.50000 H67B 2 0.798235 0.510303 0.622618 11.00000 -1.50000 H67C 2 0.908540 0.519122 0.560593 11.00000 -1.50000 AFIX 0 C66 1 0.737182 0.634892 0.523921 11.00000 0.02226 0.01685 = 0.01912 -0.00642 0.00283 -0.00498 AFIX 137 H66A 2 0.813934 0.653557 0.517709 11.00000 -1.50000 H66B 2 0.699369 0.643604 0.575603 11.00000 -1.50000 H66C 2 0.689216 0.664362 0.485708 11.00000 -1.50000 AFIX 0 C50 1 0.891341 0.312727 0.259800 11.00000 0.01581 0.01259 = 0.01232 -0.00177 -0.00092 -0.00121 C51 1 0.923095 0.337940 0.183539 11.00000 0.02349 0.01543 = 0.01251 -0.00067 -0.00132 -0.00254 AFIX 43 H51 2 0.927561 0.392599 0.168160 11.00000 -1.20000 AFIX 0 C52 1 0.948244 0.281295 0.130120 11.00000 0.02683 0.01917 = 0.01258 -0.00245 -0.00088 -0.00308 AFIX 43 H52 2 0.972195 0.297414 0.078089 11.00000 -1.20000 AFIX 0 C53 1 0.938723 0.201566 0.152010 11.00000 0.02814 0.01808 = 0.01490 -0.00474 0.00014 -0.00311 AFIX 43 H53 2 0.956229 0.163888 0.114758 11.00000 -1.20000 AFIX 0 C54 1 0.903771 0.176178 0.228027 11.00000 0.02444 0.01446 = 0.01568 -0.00398 0.00065 -0.00307 AFIX 43 H54 2 0.895557 0.121852 0.242639 11.00000 -1.20000 AFIX 0 C49 1 0.881220 0.232038 0.281927 11.00000 0.01541 0.01290 = 0.01265 -0.00180 -0.00005 -0.00194 C36 1 0.716018 0.126855 0.534930 11.00000 0.02151 0.01200 = 0.01534 -0.00034 0.00144 -0.00270 C37 1 0.737384 0.046141 0.520376 11.00000 0.02412 0.01165 = 0.01827 0.00010 0.00202 -0.00310 AFIX 43 H37 2 0.710165 0.007872 0.558915 11.00000 -1.20000 AFIX 0 C38 1 0.796535 0.019272 0.452222 11.00000 0.02067 0.01103 = 0.01914 -0.00123 0.00012 -0.00190 C39 1 0.836558 0.074823 0.394443 11.00000 0.02002 0.01161 = 0.01713 -0.00186 0.00095 -0.00146 AFIX 43 H39 2 0.877862 0.057994 0.347951 11.00000 -1.20000 AFIX 0 C40 1 0.814682 0.154851 0.406469 11.00000 0.01724 0.01113 = 0.01491 -0.00097 0.00036 -0.00265 C41 1 0.819156 -0.069047 0.437908 11.00000 0.02521 0.01091 = 0.02341 -0.00180 0.00062 -0.00104 C42 1 0.758569 -0.081820 0.367739 11.00000 0.04383 0.01698 = 0.03851 -0.00791 -0.01254 -0.00324 AFIX 137 H42A 2 0.674739 -0.065382 0.377635 11.00000 -1.50000 H42B 2 0.772157 -0.138187 0.358324 11.00000 -1.50000 H42C 2 0.790230 -0.050025 0.322577 11.00000 -1.50000 AFIX 0 C44 1 0.950674 -0.093956 0.421427 11.00000 0.02767 0.01641 = 0.03842 -0.00009 0.00258 0.00324 AFIX 137 H44A 2 0.981121 -0.062106 0.375911 11.00000 -1.50000 H44B 2 0.964875 -0.150369 0.412212 11.00000 -1.50000 H44C 2 0.989903 -0.085279 0.465647 11.00000 -1.50000 AFIX 0 C43 1 0.773099 -0.122924 0.506463 11.00000 0.04303 0.01295 = 0.03600 0.00077 0.01031 -0.00387 AFIX 137 H43A 2 0.810699 -0.115484 0.551777 11.00000 -1.50000 H43B 2 0.790414 -0.178538 0.494694 11.00000 -1.50000 H43C 2 0.688714 -0.109222 0.516784 11.00000 -1.50000 AFIX 0 C46 1 0.540626 0.209684 0.594060 11.00000 0.02534 0.02220 = 0.02064 -0.00356 0.00431 -0.00118 AFIX 137 H46A 2 0.559896 0.256313 0.560084 11.00000 -1.50000 H46B 2 0.499574 0.226921 0.642504 11.00000 -1.50000 H46C 2 0.490654 0.180369 0.569267 11.00000 -1.50000 AFIX 0 C48 1 0.620539 0.085937 0.667342 11.00000 0.04845 0.01947 = 0.02141 0.00244 0.01212 -0.00427 AFIX 137 H48A 2 0.568564 0.056144 0.644847 11.00000 -1.50000 H48B 2 0.580902 0.106519 0.714805 11.00000 -1.50000 H48C 2 0.691184 0.050725 0.678858 11.00000 -1.50000 AFIX 0 C47 1 0.733416 0.201261 0.648081 11.00000 0.03224 0.02734 = 0.01654 -0.00471 -0.00132 -0.00388 AFIX 137 H47A 2 0.805797 0.166784 0.657008 11.00000 -1.50000 H47B 2 0.694124 0.217972 0.697178 11.00000 -1.50000 H47C 2 0.751315 0.248214 0.614125 11.00000 -1.50000 AFIX 0 C65 1 0.751299 0.545976 0.512567 11.00000 0.01365 0.01473 = 0.01252 -0.00210 -0.00005 -0.00328 C35 1 0.756847 0.179354 0.475685 11.00000 0.01868 0.01034 = 0.01483 -0.00124 0.00067 -0.00251 C45 1 0.653333 0.155415 0.610277 11.00000 0.02730 0.01448 = 0.01487 -0.00040 0.00372 -0.00280 PART 1 C73A 1 0.338226 0.084301 0.179697 21.00000 0.02887 0.02735 = 0.02928 -0.00425 0.00079 0.00361 AFIX 137 H73A 2 0.292043 0.091486 0.135823 21.00000 -1.50000 H73B 2 0.351153 0.027707 0.197319 21.00000 -1.50000 H73C 2 0.413377 0.104036 0.164167 21.00000 -1.50000 AFIX 0 C72A 1 0.272481 0.130867 0.245267 21.00000 0.02837 0.03351 = 0.03121 -0.00228 -0.00883 -0.00283 AFIX 23 H72A 2 0.193707 0.114436 0.257850 21.00000 -1.20000 H72B 2 0.314439 0.118692 0.291670 21.00000 -1.20000 AFIX 0 C71A 1 0.262580 0.219261 0.222000 21.00000 0.02231 0.03822 = 0.02362 -0.00273 -0.00174 -0.00409 AFIX 23 H71A 2 0.341204 0.234178 0.204624 21.00000 -1.20000 H71B 2 0.215181 0.231434 0.178125 21.00000 -1.20000 AFIX 0 C70A 1 0.207937 0.268823 0.286507 21.00000 0.03213 0.03975 = 0.02622 -0.00536 -0.00494 -0.00185 AFIX 23 H70A 2 0.255038 0.256049 0.330487 21.00000 -1.20000 H70B 2 0.129219 0.253922 0.303578 21.00000 -1.20000 AFIX 0 C69A 1 0.197803 0.358927 0.264405 21.00000 0.03201 0.03354 = 0.03238 -0.00883 -0.00752 0.00008 AFIX 137 H69A 2 0.156774 0.371696 0.218308 21.00000 -1.50000 H69B 2 0.275835 0.375489 0.254077 21.00000 -1.50000 H69C 2 0.154342 0.387021 0.306743 21.00000 -1.50000 AFIX 0 PART 2 C73B 1 0.321510 0.097568 0.190803 31.00000 0.04212 0.04072 = 0.04047 -0.00362 0.00466 -0.00946 AFIX 33 H73D 2 0.313676 0.049962 0.165858 31.00000 -1.50000 H73E 2 0.346518 0.138858 0.151906 31.00000 -1.50000 H73F 2 0.379514 0.084397 0.227694 31.00000 -1.50000 AFIX 0 C72B 1 0.222753 0.123168 0.226208 31.00000 0.02996 0.02984 = 0.06494 -0.00463 -0.00033 -0.00472 AFIX 23 H72C 2 0.197545 0.080256 0.264115 31.00000 -1.20000 H72D 2 0.164622 0.134596 0.188495 31.00000 -1.20000 AFIX 0 C71B 1 0.222189 0.198477 0.268436 31.00000 0.03143 0.03455 = 0.03436 0.00422 -0.00197 -0.00725 AFIX 23 H71C 2 0.145097 0.210208 0.297840 31.00000 -1.20000 H71D 2 0.281186 0.187779 0.305594 31.00000 -1.20000 AFIX 0 C70B 1 0.247472 0.270855 0.214813 31.00000 0.04612 0.02905 = 0.03403 0.00374 -0.00904 -0.00773 AFIX 23 H70C 2 0.326825 0.260173 0.188164 31.00000 -1.20000 H70D 2 0.192102 0.278799 0.175291 31.00000 -1.20000 AFIX 0 C69B 1 0.239360 0.345560 0.253017 31.00000 0.06432 0.03293 = 0.05488 -0.00432 -0.02881 -0.00152 AFIX 137 H69D 2 0.263962 0.388113 0.215453 31.00000 -1.50000 H69E 2 0.290035 0.337451 0.294569 31.00000 -1.50000 H69F 2 0.158731 0.360391 0.274228 31.00000 -1.50000 AFIX 0 PART 3 C69C 1 0.227154 0.352859 0.257016 41.00000 0.01632 0.03516 = 0.01594 -0.00525 0.01073 -0.00624 AFIX 33 H69G 2 0.291298 0.385472 0.250754 41.00000 -1.50000 H69H 2 0.179326 0.367020 0.214228 41.00000 -1.50000 H69I 2 0.179198 0.362386 0.305516 41.00000 -1.50000 AFIX 0 C70C 1 0.270710 0.275356 0.257775 41.00000 0.01424 0.03565 = 0.02529 -0.01025 -0.00398 -0.00567 AFIX 23 H70E 2 0.321335 0.263563 0.299993 41.00000 -1.20000 H70F 2 0.321462 0.268171 0.209207 41.00000 -1.20000 AFIX 0 C71C 1 0.187017 0.212428 0.266971 41.00000 0.01923 0.03741 = 0.02085 -0.00013 -0.00934 -0.00918 AFIX 23 H71E 2 0.140124 0.221054 0.222740 41.00000 -1.20000 H71F 2 0.132769 0.221014 0.313833 41.00000 -1.20000 AFIX 0 C72C 1 0.243999 0.123669 0.272680 41.00000 0.03531 0.03654 = 0.01258 0.00268 0.00559 -0.00760 AFIX 23 H72E 2 0.277773 0.106497 0.221883 41.00000 -1.20000 H72F 2 0.304465 0.114167 0.308833 41.00000 -1.20000 AFIX 0 C73C 1 0.150012 0.088223 0.299726 41.00000 0.04415 0.04206 = 0.12653 0.01095 0.02481 -0.01139 AFIX 33 H73G 2 0.172071 0.030599 0.306600 41.00000 -1.50000 H73H 2 0.117770 0.107850 0.349200 41.00000 -1.50000 H73I 2 0.091365 0.100263 0.263183 41.00000 -1.50000 AFIX 0 HKLF 4 REM mo_1273_cg_0m_a.res in P-1 REM R1 = 0.0324 for 26595 Fo > 4sig(Fo) and 0.0381 for all 29944 data REM 886 parameters refined using 43 restraints END WGHT 0.0505 0.7906 REM Highest difference peak 0.571, deepest hole -0.318, 1-sigma level 0.050 Q1 1 0.7845 0.1687 0.4405 11.00000 0.05 0.57 Q2 1 0.8867 0.2727 0.2714 11.00000 0.05 0.57 Q3 1 0.6650 0.0691 0.1183 11.00000 0.05 0.57 Q4 1 0.6825 0.4460 0.0777 11.00000 0.05 0.55 Q5 1 0.8072 0.4931 0.4188 11.00000 0.05 0.54 Q6 1 0.8386 0.4455 0.3673 11.00000 0.05 0.53 Q7 1 0.8303 0.1142 0.4015 11.00000 0.05 0.52 Q8 1 0.6445 0.3944 0.1295 11.00000 0.05 0.52 Q9 1 0.6052 0.5365 0.1492 11.00000 0.05 0.52 Q10 1 0.5924 0.2161 0.2351 11.00000 0.05 0.52 Q11 1 0.5620 0.2701 0.2792 11.00000 0.05 0.52 Q12 1 0.5706 0.4868 0.1988 11.00000 0.05 0.52 Q13 1 0.9425 0.2426 0.1397 11.00000 0.05 0.50 Q14 1 0.8308 0.5575 0.4065 11.00000 0.05 0.49 Q15 1 0.8793 0.5802 0.3417 11.00000 0.05 0.49 Q16 1 0.7793 0.0376 -0.0036 11.00000 0.05 0.49 Q17 1 0.7279 0.1560 0.5053 11.00000 0.05 0.49 Q18 1 0.5879 0.4166 0.1889 11.00000 0.05 0.49 Q19 1 0.8923 0.2024 0.2562 11.00000 0.05 0.49 ; _shelx_res_checksum 77058 _shelx_hkl_file ; -2 0 0 2186.44 73.2824 9 -2 0 0 2110.68 72.5493 8 -2 0 0 2202.43 72.4423 5 -2 0 0 2148.94 72.7365 4 -2 0 0 2114.93 72.4596 3 -2 0 0 2243.49 74.0305 7 -2 0 0 2204.64 73.8556 1 -2 0 0 2245.11 73.1772 9 2 0 0 2241.61 73.1009 9 2 0 0 2086.60 72.9660 7 2 0 0 2106.63 73.4748 1 2 0 0 2082.27 72.7409 4 2 0 0 2141.46 72.3128 3 2 0 0 2239.76 73.4011 9 2 0 0 2097.63 72.4593 5 2 0 0 2190.21 73.1218 8 -3 0 0 134.030 4.47898 12 -3 0 0 133.166 4.52102 23 -3 0 0 136.165 4.51058 22 -3 0 0 120.139 4.54562 10 -3 0 0 139.063 4.53974 22 -3 0 0 129.239 4.49715 17 -3 0 0 136.195 4.47679 19 -3 0 0 136.429 4.49044 20 -3 0 0 135.061 4.54547 23 3 0 0 134.679 4.47820 15 3 0 0 139.875 4.47610 10 3 0 0 123.356 4.56699 10 3 0 0 131.316 4.54044 23 3 0 0 131.983 4.48979 12 3 0 0 131.477 4.48612 19 3 0 0 137.848 4.46771 20 3 0 0 128.429 4.53294 22 -4 0 0 145.869 4.82785 22 -4 0 0 146.502 4.78623 19 -4 0 0 136.672 4.84993 22 -4 0 0 139.081 4.79895 20 -4 0 0 138.183 4.80641 10 -4 0 0 140.788 4.77958 12 -4 0 0 140.618 4.87956 23 -4 0 0 138.000 4.80905 17 -4 0 0 136.509 4.83088 23 4 0 0 139.165 4.85538 22 4 0 0 140.603 4.82985 23 4 0 0 142.964 4.86433 16 4 0 0 139.936 4.80303 12 4 0 0 136.940 4.99225 23 4 0 0 136.900 4.75495 20 4 0 0 143.120 4.82787 10 4 0 0 139.421 4.79985 19 4 0 0 140.306 4.77700 15 4 0 0 144.209 4.77420 10 4 0 0 142.615 4.79556 14 4 0 0 144.655 4.82424 22 -5 0 0 29.5825 1.23208 20 -5 0 0 27.6848 1.25765 14 -5 0 0 27.5328 1.19797 10 -5 0 0 27.6599 1.18073 12 -5 0 0 29.3716 1.24376 10 -5 0 0 29.0499 1.19037 19 -5 0 0 28.4858 1.22546 17 -5 0 0 29.2789 1.29056 22 -5 0 0 30.3675 1.18053 11 5 0 0 29.6525 1.29692 16 5 0 0 29.5488 1.25681 17 5 0 0 28.8637 1.23337 22 5 0 0 29.2442 1.29678 22 5 0 0 30.5619 1.24636 19 5 0 0 28.3476 1.19856 14 5 0 0 30.2190 1.18615 10 5 0 0 28.7277 1.18777 15 5 0 0 27.7717 1.21633 12 5 0 0 26.7609 1.22890 10 5 0 0 28.3005 1.16556 20 -6 0 0 13.9140 0.70910 11 -6 0 0 13.5413 0.83812 23 -6 0 0 10.7978 0.77662 17 -6 0 0 15.5446 0.79948 20 -6 0 0 14.6374 0.84849 22 -6 0 0 13.9845 0.83576 21 -6 0 0 12.9705 0.76446 23 -6 0 0 12.2856 0.69546 12 -6 0 0 13.7862 0.77685 10 -6 0 0 14.8457 0.73480 19 -6 0 0 12.2838 0.74001 22 6 0 0 14.7951 0.77736 12 6 0 0 14.0427 0.72532 15 6 0 0 12.9356 0.66936 18 6 0 0 14.3876 0.77549 22 6 0 0 14.2225 0.84374 22 6 0 0 13.7944 0.84181 23 6 0 0 12.6697 0.74910 23 6 0 0 14.6491 0.84125 16 6 0 0 12.1309 0.67278 20 6 0 0 12.0580 0.68748 10 -7 0 0 103.959 3.65365 11 -7 0 0 101.925 3.81645 14 -7 0 0 110.534 3.77577 20 -7 0 0 102.502 3.88403 23 -7 0 0 99.5035 3.64938 12 -7 0 0 97.3092 3.71410 17 -7 0 0 98.0971 3.71506 22 -7 0 0 105.886 3.86927 21 -7 0 0 99.9521 3.74627 23 -7 0 0 99.8360 3.66033 19 -7 0 0 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10 -10 -3 0 71.5284 3.14654 22 -10 -3 0 73.8146 3.07079 14 10 3 0 70.0206 3.04579 17 10 3 0 74.6075 3.16855 22 10 3 0 71.1850 3.16816 16 10 3 0 70.8427 2.74345 15 10 3 0 69.9326 3.01030 10 10 3 0 71.0693 2.85508 12 10 3 0 73.1338 3.19511 23 10 3 0 69.1635 2.67464 18 -11 -3 0 4.16871 0.67762 20 -11 -3 0 5.26649 0.81807 22 -11 -3 0 4.61785 0.73474 21 -11 -3 0 3.96488 0.69084 14 -11 -3 0 3.75402 0.66538 10 -11 -3 0 4.18900 0.64181 11 -11 -3 0 6.12728 0.91303 23 11 3 0 4.50566 0.71706 10 11 3 0 4.52660 0.71134 17 11 3 0 5.03039 0.80398 22 11 3 0 4.97679 0.64787 12 11 3 0 3.44972 0.72312 16 11 3 0 6.82415 0.99569 23 -12 -3 0 19.9598 1.47016 14 -12 -3 0 23.9556 1.68501 23 -12 -3 0 20.9174 1.47582 20 -12 -3 0 23.0116 1.57639 21 -12 -3 0 20.4371 1.56711 22 -12 -3 0 19.7943 1.34004 11 -12 -3 0 18.1615 1.41141 10 12 3 0 22.9688 1.33655 12 12 3 0 22.4330 1.63658 23 12 3 0 20.5834 1.50411 17 12 3 0 19.4042 1.55034 16 12 3 0 20.3292 1.56764 22 12 3 0 21.6005 1.47052 10 -13 -3 0 21.9708 1.68170 14 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23 15 3 0 36.5335 2.41667 22 -16 -3 0 13.3764 1.63135 21 -16 -3 0 11.5658 1.43719 20 -16 -3 0 12.2478 1.62430 22 -16 -3 0 14.3306 1.49441 10 -16 -3 0 13.8785 1.54866 14 -16 -3 0 10.4471 1.46143 23 16 3 0 12.2803 1.26170 12 16 3 0 14.0688 1.46643 10 16 3 0 14.0178 1.64886 22 16 3 0 11.0938 1.55258 16 16 3 0 11.1794 1.46489 17 16 3 0 11.3244 1.53053 23 -17 -3 0 -0.1677 0.68395 14 -17 -3 0 -0.1316 0.55407 11 -17 -3 0 -0.4239 0.50526 10 -17 -3 0 -0.0438 0.67161 23 -17 -3 0 0.33243 0.70502 21 -17 -3 0 -0.1418 0.58898 20 17 3 0 -0.3385 0.69192 22 17 3 0 0.19162 0.60390 12 17 3 0 -0.0853 0.71853 16 17 3 0 0.53325 0.57659 10 17 3 0 -0.2379 0.62328 17 17 3 0 0.43355 0.80833 23 -18 -3 0 3.07765 1.42436 11 -18 -3 0 3.06413 0.94929 20 -18 -3 0 1.54834 1.30164 22 -18 -3 0 1.68221 0.95498 23 18 3 0 0.79088 1.15262 23 18 3 0 1.99156 1.09913 22 18 3 0 3.34940 1.35343 12 -18 4 0 1.03271 1.04041 22 -18 4 0 0.93287 0.97895 20 17 -4 0 1.24654 0.77592 16 17 -4 0 -0.9783 0.71150 23 -17 4 0 1.71225 0.97958 22 -17 4 0 1.77287 0.73528 10 -17 4 0 1.58178 0.69095 20 16 -4 0 44.9064 2.62659 12 16 -4 0 44.2388 2.95451 23 16 -4 0 45.3722 3.04111 17 16 -4 0 44.6189 2.88141 10 -16 4 0 45.3139 2.57423 20 -16 4 0 42.9933 2.58924 10 -16 4 0 41.9899 2.79411 22 15 -4 0 83.2935 3.88547 17 15 -4 0 77.9017 4.08512 23 15 -4 0 74.3259 3.73403 10 15 -4 0 77.1817 3.72212 12 15 -4 0 73.8835 3.85374 16 15 -4 0 82.4762 4.08093 22 -15 4 0 77.9466 3.95824 22 -15 4 0 78.4614 4.03385 23 -15 4 0 80.9287 3.74600 10 -15 4 0 79.4530 4.16321 21 -15 4 0 69.9163 4.53448 20 14 -4 0 4.06184 0.95838 22 14 -4 0 3.06107 0.83041 23 14 -4 0 4.38226 0.93936 16 14 -4 0 3.51801 0.81199 10 14 -4 0 3.55712 0.80693 12 14 -4 0 3.19271 0.80747 17 -14 4 0 3.94567 0.94232 14 -14 4 0 4.65734 1.09153 21 -14 4 0 4.05084 0.50885 13 -14 4 0 3.81242 0.92303 23 -14 4 0 5.95071 1.04887 22 -14 4 0 5.30669 0.86750 20 -14 4 0 4.84734 0.57928 11 -14 4 0 4.08216 0.81467 10 13 -4 0 60.9045 2.96344 12 13 -4 0 59.6583 3.05452 16 13 -4 0 58.4256 3.15608 23 13 -4 0 55.1128 2.93513 17 13 -4 0 64.2270 3.18612 22 13 -4 0 62.8848 3.00639 10 -13 4 0 57.3334 2.56692 13 -13 4 0 59.2609 3.17377 14 -13 4 0 64.7456 3.35105 21 -13 4 0 61.0268 3.14045 22 -13 4 0 57.3593 2.36930 11 -13 4 0 63.6135 2.96393 10 -13 4 0 62.2132 3.17223 23 -13 4 0 60.0958 2.84342 20 12 -4 0 4.69133 0.83072 17 12 -4 0 4.24663 0.79904 16 12 -4 0 5.64191 0.89718 12 12 -4 0 5.37189 0.77214 19 12 -4 0 3.88110 0.74463 10 12 -4 0 4.91320 0.92396 22 12 -4 0 3.62316 0.77779 23 -12 4 0 4.19246 0.46498 11 -12 4 0 5.13482 0.97519 21 -12 4 0 6.18981 0.95921 22 -12 4 0 4.45331 0.72232 20 -12 4 0 4.75066 0.49497 13 -12 4 0 5.02623 0.90813 14 -12 4 0 6.61759 1.02650 23 -12 4 0 5.85649 0.55562 11 -12 4 0 5.38197 0.82092 10 11 -4 0 7.98617 0.83987 19 11 -4 0 8.55768 0.93798 17 11 -4 0 7.54833 0.94160 10 11 -4 0 9.13661 1.03671 23 11 -4 0 8.21145 0.80716 23 11 -4 0 8.82086 0.98377 16 11 -4 0 8.48896 0.94186 12 11 -4 0 7.09336 0.97229 22 -11 4 0 7.94152 0.96539 23 -11 4 0 9.21084 1.18218 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1.62885 0.38465 20 8 -4 0 2.66362 0.47162 17 8 -4 0 2.55548 0.41293 23 8 -4 0 3.55469 0.48141 22 8 -4 0 2.50639 0.40666 19 8 -4 0 3.34006 0.37056 20 8 -4 0 2.81430 0.49931 12 8 -4 0 2.10026 0.43362 23 8 -4 0 3.60497 0.55860 22 -8 4 0 2.88594 0.52901 14 -8 4 0 2.69798 0.41036 19 -8 4 0 3.13559 0.29081 11 -8 4 0 2.55839 0.44841 10 -8 4 0 2.81406 0.48595 22 -8 4 0 3.30569 0.32286 11 -8 4 0 3.45932 0.47678 20 -8 4 0 3.06518 0.58350 21 -8 4 0 2.52334 0.50889 23 7 -4 0 28.8503 1.42527 23 7 -4 0 26.5903 1.15000 20 7 -4 0 26.0064 1.34056 17 7 -4 0 24.7866 1.24613 22 7 -4 0 25.8719 1.27647 23 7 -4 0 27.6942 1.25535 19 7 -4 0 24.2268 1.27907 10 7 -4 0 25.2349 1.34925 12 7 -4 0 28.0226 1.39059 22 -7 4 0 27.1581 1.26765 20 -7 4 0 26.7893 1.03311 11 -7 4 0 25.5189 1.21938 19 -7 4 0 28.3860 1.32728 10 -7 4 0 27.5758 1.06648 11 -7 4 0 27.2435 1.37135 22 -7 4 0 25.5055 1.20476 10 -7 4 0 24.5156 1.54706 23 -7 4 0 28.2273 1.46483 14 -7 4 0 29.8530 1.51518 21 6 -4 0 32.2879 1.41918 22 6 -4 0 31.6695 1.42977 23 6 -4 0 33.2161 1.52562 23 6 -4 0 31.3482 1.30905 20 6 -4 0 34.5954 1.46788 10 6 -4 0 34.0128 1.46744 15 6 -4 0 34.2118 1.38641 10 6 -4 0 33.4074 1.50506 22 6 -4 0 31.9626 1.38329 19 6 -4 0 34.3729 1.53656 12 6 -4 0 31.6252 1.44054 14 -6 4 0 32.2305 1.39843 20 -6 4 0 30.4683 1.35404 10 -6 4 0 31.9359 1.38221 19 -6 4 0 34.2390 1.53855 23 -6 4 0 32.6891 1.43333 23 -6 4 0 34.5689 1.59176 14 -6 4 0 34.5880 1.45631 10 -6 4 0 34.1121 1.62509 21 -6 4 0 32.5404 1.49113 22 -6 4 0 31.9663 1.40648 22 -6 4 0 33.4085 1.22250 11 -6 4 0 31.9160 1.46123 17 5 -4 0 36.3356 1.48785 22 5 -4 0 37.5636 1.51291 23 5 -4 0 36.3029 1.53411 14 5 -4 0 34.0632 1.51345 15 5 -4 0 34.9812 1.39303 20 5 -4 0 38.3830 1.57943 23 5 -4 0 37.2370 1.55252 22 5 -4 0 38.2502 1.51309 10 5 -4 0 37.3066 1.56908 17 5 -4 0 35.6960 1.44523 10 5 -4 0 36.3085 1.45733 19 5 -4 0 40.5147 1.62280 12 -5 4 0 36.4350 1.28637 11 -5 4 0 35.6881 1.29129 11 -5 4 0 36.0179 1.46057 20 -5 4 0 37.7219 1.55412 22 -5 4 0 34.9738 1.57646 15 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5.45163 0.34931 19 3 -4 0 4.80003 0.38086 12 3 -4 0 5.59682 0.39869 14 3 -4 0 5.60032 0.34366 10 3 -4 0 5.09804 0.32736 10 3 -4 0 5.42820 0.36373 22 3 -4 0 5.71690 0.35420 23 3 -4 0 6.01899 0.35606 22 -3 4 0 5.74807 0.36497 19 -3 4 0 5.67635 0.32674 10 -3 4 0 5.65419 0.39181 17 -3 4 0 5.41721 0.33860 22 -3 4 0 5.85776 0.33538 13 -3 4 0 5.69122 0.36991 22 -3 4 0 5.55809 0.43091 14 -3 4 0 5.84228 0.33571 20 -3 4 0 5.34104 0.44948 21 -3 4 0 5.81296 0.35114 23 2 -4 0 133.114 4.34881 19 2 -4 0 133.944 4.35111 13 2 -4 0 126.536 4.22093 11 2 -4 0 128.037 4.26951 20 2 -4 0 129.726 4.30263 22 2 -4 0 126.692 4.29206 10 2 -4 0 127.742 4.31050 22 2 -4 0 133.951 4.42214 21 2 -4 0 131.622 4.39148 14 2 -4 0 129.380 4.32555 23 2 -4 0 126.295 4.38475 15 2 -4 0 128.795 4.31018 23 2 -4 0 130.616 4.28829 10 2 -4 0 118.791 4.37393 17 -2 4 0 128.296 4.21951 11 -2 4 0 122.362 4.34952 19 -2 4 0 125.757 4.30636 23 -2 4 0 131.331 4.27819 20 -2 4 0 130.968 4.28079 10 -2 4 0 124.012 4.30593 22 -2 4 0 128.424 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87.1450 2.89278 10 2 -6 0 85.9241 2.91162 10 2 -6 0 86.1168 3.07575 21 2 -6 0 85.0871 2.89218 11 2 -6 0 87.4833 3.11893 16 2 -6 0 84.7897 2.91165 22 2 -6 0 85.1928 2.89409 20 -2 6 0 84.1468 3.04259 19 -2 6 0 83.1666 3.07523 15 -2 6 0 91.3732 3.15168 21 -2 6 0 78.7064 2.90429 22 -2 6 0 80.2979 2.86309 11 -2 6 0 80.0510 2.91746 23 -2 6 0 83.5261 2.91935 23 -2 6 0 81.2805 3.05744 17 -2 6 0 92.0492 3.01870 13 1 -6 0 56.5995 2.08240 13 1 -6 0 57.7237 2.07284 15 1 -6 0 55.4488 1.92582 22 1 -6 0 55.4317 1.92936 23 1 -6 0 55.7680 1.92132 23 1 -6 0 56.2556 1.99446 11 1 -6 0 55.5915 1.91549 22 1 -6 0 56.2257 2.08701 19 1 -6 0 58.7494 2.09762 21 1 -6 0 58.9709 2.15780 16 1 -6 0 58.3516 2.09888 17 1 -6 0 56.0772 1.90836 10 1 -6 0 56.1643 1.88291 10 -1 6 0 54.9218 1.92499 22 -1 6 0 56.2391 1.96877 11 -1 6 0 54.2974 2.08255 19 -1 6 0 55.6257 1.92163 23 -1 6 0 53.4278 1.97371 22 -1 6 0 53.9028 2.20529 21 -1 6 0 53.1732 2.06627 15 -1 6 0 54.6064 2.04999 13 0 -6 0 23.4454 0.82752 22 0 -6 0 23.9126 0.84710 23 0 -6 0 22.8317 0.95639 15 0 -6 0 22.7307 0.85181 20 0 -6 0 24.0377 1.03547 19 0 -6 0 22.4496 0.84345 23 0 -6 0 22.5741 1.04251 16 0 -6 0 24.2184 1.01827 13 0 -6 0 23.4702 0.84661 22 0 -6 0 23.7375 0.98226 21 0 -6 0 22.4699 0.96122 11 0 6 0 21.7093 0.98051 13 0 6 0 22.2897 0.79042 22 0 6 0 23.5714 1.04556 16 0 6 0 20.7427 0.94172 15 0 6 0 23.4241 0.97098 21 -1 -6 0 396.808 12.8893 13 -1 -6 0 409.007 12.8273 21 -1 -6 0 388.733 12.8542 11 -1 -6 0 385.435 12.7286 20 -1 -6 0 389.132 12.7004 22 -1 -6 0 392.821 12.7342 14 -1 -6 0 387.711 12.7067 22 -1 -6 0 392.573 12.7210 23 -1 -6 0 385.681 12.7162 23 -1 -6 0 386.845 12.7893 15 -1 -6 0 380.618 12.9241 16 1 6 0 390.700 12.7719 21 1 6 0 396.663 12.6778 22 1 6 0 381.899 12.6598 22 1 6 0 374.656 12.7225 20 1 6 0 375.619 12.8768 13 1 6 0 371.665 12.9165 16 1 6 0 392.244 12.7807 15 -2 -6 0 360.478 11.7900 23 -2 -6 0 364.181 11.7774 20 -2 -6 0 346.153 11.8895 11 -2 -6 0 361.413 11.9585 16 -2 -6 0 365.142 11.7599 12 -2 -6 0 353.128 11.6837 18 -2 -6 0 355.062 11.7769 23 -2 -6 0 366.779 11.7893 15 -2 -6 0 370.875 11.6854 10 -2 -6 0 366.553 11.7259 14 -2 -6 0 361.030 11.7530 22 -2 -6 0 345.155 11.8976 13 -2 -6 0 366.867 11.8099 21 -2 -6 0 362.046 11.7788 22 2 6 0 347.591 11.9585 16 2 6 0 358.733 11.7609 23 2 6 0 350.895 11.7555 14 2 6 0 347.464 11.7546 20 2 6 0 356.003 11.7009 23 2 6 0 338.453 11.8211 15 2 6 0 351.707 11.7144 22 -3 -6 0 9.01932 0.48729 10 -3 -6 0 9.79198 0.46247 10 -3 -6 0 8.67042 0.52674 23 -3 -6 0 9.58676 0.53679 22 -3 -6 0 8.63176 0.49107 22 -3 -6 0 9.74166 0.47141 12 -3 -6 0 9.08674 0.51496 20 -3 -6 0 8.88347 0.56904 17 -3 -6 0 9.02398 0.60753 16 -3 -6 0 9.69286 0.52883 23 3 6 0 8.66051 0.37743 10 3 6 0 9.70217 0.53614 22 3 6 0 9.28016 0.47768 14 3 6 0 9.33812 0.47593 22 3 6 0 9.45669 0.43239 10 3 6 0 9.54539 0.65052 16 3 6 0 9.60143 0.53646 23 3 6 0 8.94053 0.48820 20 3 6 0 8.86758 0.46247 15 3 6 0 9.53832 0.46969 23 -4 -6 0 38.8771 1.48943 10 -4 -6 0 39.3930 1.44401 12 -4 -6 0 40.8442 1.61314 23 -4 -6 0 37.4918 1.54300 20 -4 -6 0 38.8014 1.62978 13 -4 -6 0 41.2323 1.67722 16 -4 -6 0 37.5272 1.64009 11 -4 -6 0 40.1103 1.52888 10 -4 -6 0 39.4402 1.56662 23 -4 -6 0 38.5324 1.57962 22 -4 -6 0 37.2300 1.45257 14 -4 -6 0 39.7238 1.59846 17 4 6 0 37.8171 1.48929 23 4 6 0 40.2916 1.45065 15 4 6 0 36.9245 1.56426 22 4 6 0 37.9879 1.46837 14 4 6 0 38.4396 1.49666 22 4 6 0 40.9978 1.73062 16 4 6 0 37.5420 1.42023 12 4 6 0 37.0080 1.48969 20 4 6 0 36.9794 1.38824 10 4 6 0 39.1820 1.48702 10 -5 -6 0 21.8618 1.06907 23 -5 -6 0 23.1686 1.03892 10 -5 -6 0 22.3774 0.94038 12 -5 -6 0 22.5708 1.13293 23 -5 -6 0 21.9935 1.11313 22 -5 -6 0 23.1016 1.13884 13 -5 -6 0 22.4337 1.05310 22 -5 -6 0 23.6125 1.10635 17 -5 -6 0 24.3272 1.06433 10 -5 -6 0 22.6887 1.08193 20 -5 -6 0 22.4068 0.99527 14 5 6 0 21.2877 0.91620 10 5 6 0 22.1599 1.01609 23 5 6 0 25.6604 1.17934 17 5 6 0 23.3154 1.12662 23 5 6 0 23.1407 0.99437 14 5 6 0 23.7249 1.24300 16 5 6 0 21.6745 1.08128 20 5 6 0 25.1266 1.06364 10 5 6 0 23.9504 0.95457 12 -6 -6 0 43.5185 1.68884 12 -6 -6 0 46.6985 1.92994 13 -6 -6 0 45.0805 1.87083 17 -6 -6 0 43.0068 1.86477 23 -6 -6 0 46.3810 1.88933 20 -6 -6 0 42.5881 1.82424 22 -6 -6 0 45.4599 1.95335 16 -6 -6 0 46.5301 1.97597 23 -6 -6 0 44.1464 1.82544 10 -6 -6 0 47.2473 1.95904 22 -6 -6 0 45.4075 1.79364 14 -6 -6 0 46.7170 1.97780 11 -6 -6 0 46.1309 1.84042 10 6 6 0 43.4546 1.78114 20 6 6 0 47.8567 1.96601 17 6 6 0 42.0753 1.74070 14 6 6 0 46.3457 1.96578 23 6 6 0 43.5090 1.68955 10 6 6 0 46.4543 1.85315 10 6 6 0 48.6052 1.96783 22 6 6 0 46.0478 2.05353 16 6 6 0 43.9215 1.70411 12 6 6 0 43.7268 1.80647 22 6 6 0 43.7505 1.58899 18 6 6 0 43.3189 1.79987 23 -7 -6 0 159.647 5.71323 23 -7 -6 0 150.901 5.33605 12 -7 -6 0 150.484 5.55529 23 -7 -6 0 158.475 5.58713 20 -7 -6 0 153.175 5.48262 14 -7 -6 0 149.116 5.50165 22 -7 -6 0 161.083 5.55169 10 -7 -6 0 154.338 5.55705 17 -7 -6 0 153.882 5.59070 13 -7 -6 0 153.702 5.64127 11 -7 -6 0 158.816 5.67451 22 7 6 0 170.590 5.69630 17 7 6 0 156.696 5.68908 23 7 6 0 161.041 5.78859 16 7 6 0 157.875 5.54239 10 7 6 0 152.683 5.21677 18 7 6 0 143.115 5.39126 14 7 6 0 167.086 5.38652 12 7 6 0 152.432 5.64748 22 -8 -6 0 395.750 14.2057 23 -8 -6 0 406.107 13.9629 12 -8 -6 0 424.936 14.1872 22 -8 -6 0 425.566 14.4024 22 -8 -6 0 412.929 14.3493 20 -8 -6 0 442.097 14.3494 11 -8 -6 0 436.257 14.4480 23 -8 -6 0 424.186 14.1751 14 -8 -6 0 442.772 14.2506 10 8 6 0 417.019 14.0044 12 8 6 0 416.413 13.9881 10 8 6 0 354.852 15.2904 23 8 6 0 410.530 14.3428 22 8 6 0 424.070 14.2184 10 8 6 0 448.428 15.7126 16 8 6 0 444.892 14.3469 17 8 6 0 421.909 13.8493 18 -9 -6 0 20.0246 1.29454 22 -9 -6 0 20.5922 1.21816 10 -9 -6 0 18.3424 1.18267 14 -9 -6 0 20.1268 1.24434 11 -9 -6 0 20.5269 1.23318 20 -9 -6 0 16.3491 1.10830 23 -9 -6 0 21.8952 1.36680 23 -9 -6 0 18.0461 0.95187 12 -9 -6 0 17.3381 1.22586 22 9 6 0 19.9691 1.31344 22 9 6 0 19.7629 1.36305 16 9 6 0 18.9085 0.86807 18 9 6 0 23.4704 1.33416 17 9 6 0 18.9200 1.28186 23 9 6 0 19.4074 1.33910 10 9 6 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6.78254 1.06523 11 -15 -6 0 9.24431 1.41522 23 -15 -6 0 5.22384 1.04857 21 -15 -6 0 10.3271 1.17566 14 -15 -6 0 8.53432 1.36199 22 15 6 0 8.92908 1.34535 16 15 6 0 7.02504 1.03999 10 15 6 0 7.66714 1.24704 23 15 6 0 8.73062 1.31940 22 15 6 0 12.1794 1.36379 17 -16 -6 0 2.49206 0.75764 10 -16 -6 0 3.72083 0.91592 14 -16 -6 0 3.58874 0.94121 21 -16 -6 0 2.43144 0.79024 20 -16 -6 0 1.77581 0.85133 22 -16 -6 0 1.87486 0.70987 11 -16 -6 0 2.12138 0.84314 23 16 6 0 4.77925 1.07686 22 16 6 0 2.76302 0.67055 12 16 6 0 4.87063 1.08625 23 16 6 0 2.67509 0.77692 10 16 6 0 2.13489 0.74284 17 16 6 0 2.54059 0.89373 16 -17 -6 0 4.61620 0.99010 11 -17 -6 0 4.96160 1.04924 10 -17 -6 0 7.64409 1.24113 14 -17 -6 0 6.02260 1.22933 22 -17 -6 0 4.90009 1.06308 23 -17 -6 0 4.48037 0.99687 20 -17 -6 0 5.34916 1.13269 21 17 6 0 4.69462 1.04164 22 17 6 0 4.79612 1.07352 17 17 6 0 4.95624 1.16875 16 -18 -6 0 20.8964 1.80896 11 -18 -6 0 20.7498 2.25098 23 18 6 0 14.4222 2.05910 10 18 6 0 22.3924 2.09708 22 -17 7 0 2.93425 1.15176 22 -17 7 0 1.31016 0.74001 10 16 -7 0 -0.1569 0.60197 12 16 -7 0 0.88273 0.63278 17 16 -7 0 0.48061 0.66121 23 16 -7 0 0.55460 0.68834 22 16 -7 0 0.90539 0.65037 10 16 -7 0 -0.3752 0.56350 16 -16 7 0 0.73683 0.65604 10 -16 7 0 0.64788 0.80238 22 -16 7 0 0.06371 0.67115 20 -16 7 0 -0.2995 0.80702 21 15 -7 0 0.55337 0.58173 12 15 -7 0 -0.1247 0.75487 22 15 -7 0 -0.4672 0.51780 10 15 -7 0 -0.2015 0.65067 23 15 -7 0 -0.8592 0.59571 17 15 -7 0 0.38930 0.57336 16 -15 7 0 -0.0482 0.51611 20 -15 7 0 -0.9684 0.58661 22 -15 7 0 0.58058 0.50585 10 -15 7 0 -0.0488 0.71936 21 14 -7 0 8.16395 1.22078 23 14 -7 0 11.2329 1.28896 12 14 -7 0 9.45012 1.26179 17 14 -7 0 13.6584 1.46478 22 14 -7 0 13.0707 1.32241 10 14 -7 0 8.34607 1.21163 16 -14 7 0 9.74667 1.31494 23 -14 7 0 11.9236 1.46071 22 -14 7 0 12.4485 1.21566 20 -14 7 0 12.4421 1.22794 10 -14 7 0 10.1671 1.52639 21 13 -7 0 31.4790 2.01801 12 13 -7 0 26.6945 1.70156 19 13 -7 0 30.9872 2.12580 23 13 -7 0 26.4162 1.84618 10 13 -7 0 29.5243 1.97839 17 13 -7 0 33.4221 2.17229 22 13 -7 0 27.5459 1.94617 16 -13 7 0 27.7716 2.00796 23 -13 7 0 30.4462 1.84172 10 -13 7 0 32.7311 2.30608 21 -13 7 0 30.0612 2.01345 22 -13 7 0 28.3139 1.70905 20 12 -7 0 6.69026 0.95860 17 12 -7 0 6.98299 0.86770 19 12 -7 0 6.35582 1.07554 12 12 -7 0 7.68739 1.08732 22 12 -7 0 8.58706 1.65682 16 12 -7 0 9.89109 1.36951 23 12 -7 0 7.21794 1.07367 23 -12 7 0 8.39840 1.06135 23 -12 7 0 9.39316 1.17297 22 -12 7 0 6.67463 0.81925 20 -12 7 0 7.89333 0.96915 10 -12 7 0 7.42432 1.22012 21 11 -7 0 8.68690 1.07825 23 11 -7 0 10.2954 1.05034 12 11 -7 0 9.43919 1.02945 17 11 -7 0 9.46376 1.02814 16 11 -7 0 8.48893 0.97300 10 11 -7 0 9.93601 1.12482 22 11 -7 0 9.05361 0.87195 19 -11 7 0 10.4948 1.05969 22 -11 7 0 11.2483 1.10519 23 -11 7 0 10.8254 1.27780 21 -11 7 0 11.1450 1.00077 10 10 -7 0 27.0275 1.68698 16 10 -7 0 28.3378 1.50984 19 10 -7 0 31.3131 1.83017 23 10 -7 0 28.1603 1.70428 17 10 -7 0 32.3763 1.80526 12 10 -7 0 31.2851 1.78424 22 10 -7 0 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2.23788 12 -7 -11 0 62.7128 2.66565 23 -7 -11 0 60.5743 2.60635 22 -7 -11 0 61.5748 2.75399 11 -7 -11 0 61.2676 2.36039 14 -7 -11 0 60.3309 2.47222 23 -7 -11 0 63.7501 2.58411 20 -7 -11 0 56.8059 2.38583 22 -7 -11 0 61.8798 2.47783 10 7 11 0 60.1765 2.20801 10 7 11 0 60.8669 2.25809 15 7 11 0 62.7794 2.86132 16 7 11 0 59.0761 2.37950 14 7 11 0 57.5891 2.52262 23 7 11 0 62.5632 2.58716 22 7 11 0 58.2513 2.12872 10 -8 -11 0 162.924 5.59315 14 -8 -11 0 164.290 6.03001 11 -8 -11 0 165.233 5.95700 23 -8 -11 0 143.440 5.57500 22 -8 -11 0 147.382 5.65708 23 -8 -11 0 156.496 5.39532 12 -8 -11 0 154.039 5.84242 22 -8 -11 0 159.879 5.80568 20 -8 -11 0 154.690 5.85844 10 8 11 0 155.504 5.45927 10 8 11 0 163.070 6.13556 16 8 11 0 155.669 5.38981 15 8 11 0 160.093 5.85939 23 8 11 0 160.876 5.82655 22 8 11 0 149.196 5.31615 10 -9 -11 0 1.96852 0.54352 23 -9 -11 0 2.19367 0.46908 10 -9 -11 0 1.49460 0.27594 12 -9 -11 0 3.22496 0.61666 22 -9 -11 0 2.08994 0.42092 14 -9 -11 0 2.64302 0.64087 11 -9 -11 0 1.79662 0.50941 20 9 11 0 1.91701 0.32268 15 9 11 0 2.68557 0.70853 16 9 11 0 2.37442 0.33166 10 9 11 0 2.48016 0.43807 10 9 11 0 2.41718 0.55309 22 9 11 0 2.25115 0.31584 12 -10 -11 0 31.8182 1.88765 23 -10 -11 0 30.2193 1.68410 10 -10 -11 0 29.5092 1.80687 22 -10 -11 0 32.9131 1.92662 11 -10 -11 0 29.4849 1.56317 22 -10 -11 0 30.8179 1.29961 12 -10 -11 0 30.1520 1.57956 14 -10 -11 0 27.5118 1.57965 23 -10 -11 0 31.2757 1.76682 20 10 11 0 29.3021 1.96494 16 10 11 0 32.5614 1.82696 22 10 11 0 30.2315 1.77429 23 10 11 0 29.7030 1.27782 12 10 11 0 27.4127 1.30778 10 10 11 0 31.4363 1.52872 10 10 11 0 31.0730 1.31099 15 -11 -11 0 2.04118 0.62610 22 -11 -11 0 4.24276 0.82057 23 -11 -11 0 3.70200 0.41401 12 -11 -11 0 4.20897 0.64783 14 -11 -11 0 3.76290 0.62238 23 -11 -11 0 3.95733 0.75600 20 -11 -11 0 4.63008 0.80161 11 -11 -11 0 4.24477 0.75009 10 11 11 0 4.28087 0.77679 22 11 11 0 3.99378 0.45533 12 11 11 0 4.00351 0.61756 10 11 11 0 3.05343 0.79646 16 11 11 0 4.05771 0.45709 15 11 11 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4.66996 12 -7 -12 0 140.939 4.92027 10 7 12 0 133.450 4.97041 22 7 12 0 130.273 4.80912 14 7 12 0 134.000 4.67217 15 7 12 0 139.053 5.36638 16 -8 -12 0 0.73141 0.21910 12 -8 -12 0 1.05120 0.43843 20 -8 -12 0 0.60648 0.28399 23 -8 -12 0 1.17787 0.44286 23 -8 -12 0 0.81088 0.29809 22 -8 -12 0 1.42393 0.46782 22 -8 -12 0 0.77090 0.45286 11 -8 -12 0 1.44798 0.38425 14 8 12 0 0.10246 0.46087 16 8 12 0 0.86390 0.24020 10 8 12 0 0.74963 0.39902 22 8 12 0 0.93283 0.19092 10 8 12 0 1.11298 0.26157 15 8 12 0 0.65769 0.34187 23 -9 -12 0 61.9541 2.35285 12 -9 -12 0 60.1547 2.58431 14 -9 -12 0 58.4574 2.64736 23 -9 -12 0 63.4808 2.89015 22 -9 -12 0 66.4823 2.65184 22 -9 -12 0 59.9269 2.80317 20 -9 -12 0 64.1770 3.01621 11 -9 -12 0 66.3792 2.98036 23 -9 -12 0 64.5105 2.75409 10 9 12 0 64.8688 3.14311 16 9 12 0 62.3527 2.82736 22 9 12 0 63.1712 2.82631 23 9 12 0 64.3177 2.44829 10 9 12 0 63.0549 2.36221 15 9 12 0 62.9001 2.31391 10 -10 -12 0 15.7068 1.27291 22 -10 -12 0 14.9973 1.02652 14 -10 -12 0 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1.25366 21 -13 -12 0 12.2227 1.18942 14 -13 -12 0 13.4855 1.43095 22 -13 -12 0 14.9467 1.41408 20 -13 -12 0 15.4230 1.54728 23 -13 -12 0 13.5135 1.29908 10 -13 -12 0 16.1940 1.51316 11 13 12 0 13.4689 1.12631 10 13 12 0 13.6249 1.87196 23 13 12 0 15.1910 1.62203 16 13 12 0 14.0198 0.78386 12 13 12 0 13.7408 1.42449 22 13 12 0 15.2985 0.78389 15 -14 -12 0 15.7610 1.44900 10 -14 -12 0 11.9005 1.41444 11 -14 -12 0 14.6476 1.56808 23 -14 -12 0 11.8683 1.26316 14 -14 -12 0 12.4975 1.29228 21 -14 -12 0 13.9591 1.56307 22 -14 -12 0 15.1621 1.53659 20 14 12 0 11.8810 1.21073 10 14 12 0 15.8414 1.71132 16 14 12 0 13.3771 1.52791 22 -15 -12 0 20.7341 1.75496 10 -15 -12 0 17.3655 1.72131 11 -15 -12 0 20.6671 1.81138 20 -15 -12 0 16.6532 1.75773 23 -15 -12 0 14.1783 1.43443 14 -15 -12 0 13.7942 1.48883 21 -15 -12 0 17.7346 1.81455 22 15 12 0 15.6995 1.44062 10 15 12 0 16.3387 1.86306 16 15 12 0 15.6433 1.76301 22 -16 -12 0 6.21532 1.17565 10 -16 -12 0 5.94551 1.03156 14 -16 -12 0 5.39649 1.12640 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38.4029 2.32647 12 11 -13 0 33.2321 1.79453 19 11 -13 0 34.1622 2.16755 23 11 -13 0 34.3122 2.10204 22 11 -13 0 32.6489 1.97722 10 -11 13 0 35.1319 2.07685 22 -11 13 0 38.2956 2.57635 21 10 -13 0 0.53209 0.41225 10 10 -13 0 0.63520 0.33988 19 10 -13 0 1.07564 0.50027 23 10 -13 0 0.79802 0.55332 12 10 -13 0 0.70413 0.48610 22 10 -13 0 1.57345 0.57499 17 -10 13 0 1.09391 0.46736 22 9 -13 0 30.7867 1.88072 12 9 -13 0 25.4457 1.61473 23 9 -13 0 24.3549 1.38691 19 9 -13 0 23.2237 2.02368 17 9 -13 0 25.8039 1.50010 10 9 -13 0 22.7645 0.96641 20 9 -13 0 27.8365 1.46815 23 9 -13 0 23.8489 1.55795 22 -9 13 0 23.7547 1.51390 23 -9 13 0 23.4389 1.47837 22 -9 13 0 26.1217 1.95359 21 8 -13 0 33.6808 1.69982 10 8 -13 0 29.0833 1.56731 19 8 -13 0 34.7074 1.83188 23 8 -13 0 31.1944 1.73090 22 8 -13 0 33.7689 1.63728 22 8 -13 0 32.1318 1.87965 17 8 -13 0 32.0959 1.63764 23 8 -13 0 33.0299 1.98952 12 -8 13 0 33.1701 1.70968 22 -8 13 0 32.8977 1.70769 23 -8 13 0 39.4271 2.21175 21 -8 13 0 33.3798 1.39481 13 7 -13 0 80.6074 3.42776 12 7 -13 0 75.3165 2.97517 22 7 -13 0 76.7315 3.28036 17 7 -13 0 71.2873 3.05860 22 7 -13 0 75.0303 3.12843 23 7 -13 0 72.3232 2.99898 10 7 -13 0 73.5676 2.98815 23 7 -13 0 75.3030 2.99964 19 -7 13 0 78.1114 3.52945 21 -7 13 0 74.3889 3.37440 15 -7 13 0 72.7545 3.01264 23 -7 13 0 78.5803 2.83521 13 -7 13 0 75.3859 3.03192 22 6 -13 0 18.6233 1.16435 22 6 -13 0 21.2675 1.14882 23 6 -13 0 20.6836 1.36283 17 6 -13 0 19.8811 1.27858 19 6 -13 0 22.4377 1.16612 10 6 -13 0 20.8562 1.22224 23 6 -13 0 19.4518 1.42562 12 6 -13 0 20.4209 1.12351 22 -6 13 0 21.8476 1.46719 15 -6 13 0 20.7730 1.13614 22 -6 13 0 20.8067 1.52243 21 -6 13 0 24.5211 1.14312 13 -6 13 0 21.9469 1.15701 23 5 -13 0 529.930 18.3257 12 5 -13 0 538.044 18.0115 23 5 -13 0 491.955 17.8866 22 5 -13 0 521.682 17.9550 22 5 -13 0 557.077 18.2791 17 5 -13 0 542.348 17.9425 23 5 -13 0 538.342 18.0502 19 5 -13 0 575.422 17.9518 10 -5 13 0 522.355 18.8587 21 -5 13 0 563.399 17.9841 13 -5 13 0 550.615 18.3843 15 -5 13 0 539.077 17.8929 23 4 -13 0 169.432 5.89124 22 4 -13 0 164.089 5.69916 11 4 -13 0 169.154 6.26802 12 4 -13 0 167.711 5.92762 23 4 -13 0 178.001 6.09783 19 4 -13 0 160.121 5.89988 23 4 -13 0 169.334 5.80508 10 4 -13 0 178.647 6.25631 17 4 -13 0 175.389 5.88939 10 -4 13 0 174.886 6.03546 13 -4 13 0 163.745 5.82977 22 -4 13 0 171.269 6.34353 21 -4 13 0 166.208 5.81206 23 -4 13 0 176.062 6.33478 15 3 -13 0 22.4811 1.04435 23 3 -13 0 22.7398 1.04918 22 3 -13 0 24.0324 1.26103 21 3 -13 0 21.8962 0.92968 20 3 -13 0 23.9833 1.03324 22 3 -13 0 20.8895 1.01867 11 3 -13 0 25.0677 1.20533 14 3 -13 0 21.0126 1.01290 10 3 -13 0 22.1900 0.86757 20 3 -13 0 22.9812 0.97210 10 3 -13 0 24.8884 1.33306 17 3 -13 0 21.0077 1.29003 12 3 -13 0 23.0225 1.25689 19 3 -13 0 24.6944 1.32213 13 3 -13 0 22.7851 1.06658 23 -3 13 0 23.7687 1.38143 21 -3 13 0 24.0076 1.37360 15 -3 13 0 22.6187 0.96328 22 -3 13 0 25.2710 1.25255 13 -3 13 0 22.1421 0.97239 22 2 -13 0 4.42565 0.38772 10 2 -13 0 5.10809 0.36178 22 2 -13 0 4.20706 0.31546 10 2 -13 0 4.59479 0.46727 11 2 -13 0 4.18666 0.35884 20 2 -13 0 4.88109 0.37162 23 2 -13 0 4.18980 0.36562 20 2 -13 0 5.53853 0.65217 19 2 -13 0 5.72103 0.51453 14 2 -13 0 4.02426 0.67271 17 2 -13 0 4.50484 0.41471 23 2 -13 0 5.49106 0.55077 21 2 -13 0 4.59246 0.58037 13 2 -13 0 4.99554 0.40889 22 -2 13 0 5.02934 0.61497 21 -2 13 0 5.64041 0.57887 13 -2 13 0 5.77505 0.65866 15 1 -13 0 17.1557 0.79834 23 1 -13 0 15.3191 1.02354 17 1 -13 0 16.7815 0.75014 22 1 -13 0 16.8309 0.74046 20 1 -13 0 16.7185 0.76313 10 1 -13 0 18.3095 0.92918 14 1 -13 0 16.7938 1.05464 19 1 -13 0 17.4810 1.20777 13 1 -13 0 16.9509 0.68855 22 1 -13 0 17.2454 0.73078 23 1 -13 0 17.9582 1.00120 21 1 -13 0 15.4678 0.93265 11 1 -13 0 15.6224 0.68075 10 -1 13 0 16.7586 1.00740 21 -1 13 0 17.5151 1.04850 13 0 -13 0 49.5126 1.85000 10 0 -13 0 54.5570 2.21556 21 0 -13 0 53.6399 2.30100 17 0 -13 0 53.1756 2.10344 14 0 -13 0 54.9499 2.24649 11 0 -13 0 52.9047 1.97149 20 0 -13 0 53.9099 1.89226 23 0 -13 0 53.0380 1.92625 10 0 -13 0 54.3098 2.37753 19 0 13 0 55.3269 2.38426 16 0 13 0 51.7717 2.16540 21 0 13 0 54.2563 2.25266 15 0 13 0 54.4032 2.31991 13 -1 -13 0 108.302 3.79857 14 -1 -13 0 100.400 3.61942 10 -1 -13 0 109.041 3.77449 18 -1 -13 0 103.236 3.94602 21 -1 -13 0 105.599 3.60415 22 -1 -13 0 107.424 3.66821 10 -1 -13 0 110.248 3.77696 20 -1 -13 0 110.131 4.19563 19 -1 -13 0 107.809 4.05718 11 1 13 0 110.799 4.19743 16 1 13 0 107.952 3.97272 15 -2 -13 0 117.989 4.49616 21 -2 -13 0 124.040 4.25097 10 -2 -13 0 127.365 4.29417 23 -2 -13 0 122.370 4.41216 18 -2 -13 0 130.346 4.49086 12 -2 -13 0 122.907 4.19903 22 -2 -13 0 121.567 4.77180 19 -2 -13 0 116.828 4.23404 10 -2 -13 0 130.556 4.22555 22 -2 -13 0 118.445 4.25869 18 -2 -13 0 119.618 4.29580 14 -2 -13 0 126.341 4.38637 20 -2 -13 0 125.033 4.30471 23 -2 -13 0 128.945 4.69052 11 -2 -13 0 127.879 4.55352 15 2 13 0 129.442 4.50534 15 2 13 0 125.513 4.77800 16 -3 -13 0 140.607 4.79145 23 -3 -13 0 133.718 4.96334 21 -3 -13 0 135.000 4.77171 10 -3 -13 0 128.761 4.64193 18 -3 -13 0 136.295 4.70277 22 -3 -13 0 145.598 5.02782 23 -3 -13 0 136.672 4.76747 10 -3 -13 0 137.852 5.17632 11 -3 -13 0 136.564 4.76230 18 -3 -13 0 138.482 4.73760 14 -3 -13 0 142.266 4.78717 22 -3 -13 0 143.752 4.98613 15 -3 -13 0 138.774 4.88885 20 3 13 0 133.351 4.57235 22 3 13 0 141.457 5.29172 16 3 13 0 144.883 4.92527 15 3 13 0 137.376 4.61241 22 -4 -13 0 22.8444 1.06624 10 -4 -13 0 24.8628 1.14496 12 -4 -13 0 22.2447 1.06002 23 -4 -13 0 22.1832 0.98686 14 -4 -13 0 22.6356 1.05134 10 -4 -13 0 24.1235 1.21673 21 -4 -13 0 21.4163 1.14036 23 -4 -13 0 22.6672 1.16321 15 -4 -13 0 22.6199 1.16685 20 -4 -13 0 22.6383 1.00825 22 -4 -13 0 22.2033 1.10775 22 -4 -13 0 21.8391 1.35769 11 4 13 0 23.2141 1.01655 22 4 13 0 23.8634 1.12323 15 4 13 0 22.4796 1.63599 16 4 13 0 21.9277 0.90714 22 -5 -13 0 60.2641 2.39365 22 -5 -13 0 63.2537 2.61466 23 -5 -13 0 60.9157 2.44049 12 -5 -13 0 67.0356 2.87112 11 -5 -13 0 67.4760 2.49138 10 -5 -13 0 61.4624 2.74581 21 -5 -13 0 63.1311 2.48164 23 -5 -13 0 64.4148 2.36715 14 -5 -13 0 65.7010 2.57739 22 -5 -13 0 62.4336 2.45930 10 -5 -13 0 60.1452 3.11218 20 5 13 0 63.5653 2.48373 14 5 13 0 69.1906 2.47201 15 5 13 0 63.4614 2.38961 23 5 13 0 65.7589 2.93607 16 -6 -13 0 155.266 5.26588 10 -6 -13 0 153.039 5.44900 23 -6 -13 0 148.162 5.34400 21 -6 -13 0 152.265 5.25272 23 -6 -13 0 149.515 5.10350 14 -6 -13 0 150.385 5.38234 20 -6 -13 0 144.404 5.11795 12 -6 -13 0 150.042 5.64550 11 -6 -13 0 134.759 5.14074 22 -6 -13 0 143.104 5.34675 22 6 13 0 143.403 5.20863 23 6 13 0 150.677 5.12254 15 6 13 0 144.308 5.71021 16 6 13 0 127.036 5.70848 14 6 13 0 150.064 5.27539 22 -7 -13 0 31.4479 1.66023 20 -7 -13 0 33.1977 1.72819 23 -7 -13 0 29.9964 1.64697 22 -7 -13 0 32.9970 1.55314 23 -7 -13 0 33.5888 1.45718 14 -7 -13 0 31.9188 1.56996 10 -7 -13 0 32.1147 1.86711 11 -7 -13 0 31.4198 1.47152 22 -7 -13 0 30.1309 1.35397 12 7 13 0 30.1677 1.48418 14 7 13 0 32.0131 1.57523 23 7 13 0 33.6614 1.62160 22 7 13 0 32.6508 1.38780 15 7 13 0 31.4838 1.92705 16 -8 -13 0 121.446 4.64660 22 -8 -13 0 133.081 4.65128 14 -8 -13 0 120.176 4.89782 10 -8 -13 0 128.857 4.91806 20 -8 -13 0 125.601 5.13049 11 -8 -13 0 128.207 4.75753 23 -8 -13 0 132.782 5.03288 23 -8 -13 0 127.090 4.46999 12 -8 -13 0 130.973 4.95119 22 8 13 0 130.101 4.87146 22 8 13 0 127.625 5.24921 16 8 13 0 123.262 4.82888 23 8 13 0 130.013 4.48346 15 -9 -13 0 101.233 4.12148 10 -9 -13 0 101.620 3.97779 22 -9 -13 0 102.634 4.27284 22 -9 -13 0 101.099 4.05126 23 -9 -13 0 106.481 4.36997 23 -9 -13 0 103.160 4.43975 11 -9 -13 0 105.365 3.71875 12 -9 -13 0 106.441 4.26151 20 -9 -13 0 100.621 3.95386 14 9 13 0 106.611 3.65744 10 9 13 0 107.471 4.21291 23 9 13 0 103.484 3.59768 10 9 13 0 106.698 3.73231 15 9 13 0 111.682 4.65155 16 9 13 0 109.398 4.23866 22 -10 -13 0 4.26745 0.63898 23 -10 -13 0 6.02976 0.89937 23 -10 -13 0 6.32630 0.89994 22 -10 -13 0 6.00977 0.72280 22 -10 -13 0 5.58749 0.44972 12 -10 -13 0 5.33351 0.67202 14 -10 -13 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167.785 6.25494 22 -5 -14 0 177.799 6.22325 21 -5 -14 0 171.694 6.44662 11 -5 -14 0 166.052 6.12780 20 -5 -14 0 176.576 6.16608 23 -5 -14 0 170.289 5.86996 14 -5 -14 0 176.068 6.00971 10 -5 -14 0 174.647 5.91655 22 -5 -14 0 161.207 5.96814 23 5 14 0 170.089 5.93946 22 5 14 0 177.124 6.00233 15 5 14 0 169.438 6.51975 16 -6 -14 0 126.302 4.57378 23 -6 -14 0 131.034 4.50872 12 -6 -14 0 124.832 4.72497 20 -6 -14 0 121.853 4.67986 21 -6 -14 0 130.642 4.79104 23 -6 -14 0 123.907 4.68062 22 -6 -14 0 116.531 4.46369 22 -6 -14 0 131.753 4.62075 10 -6 -14 0 126.649 4.43764 14 -6 -14 0 132.151 5.05286 11 6 14 0 121.105 4.48261 23 6 14 0 126.572 5.11445 16 6 14 0 121.602 4.64727 14 6 14 0 131.422 4.50046 15 -7 -14 0 86.7549 3.08385 12 -7 -14 0 86.0070 3.29806 10 -7 -14 0 84.4546 3.24783 23 -7 -14 0 78.7678 3.35991 22 -7 -14 0 86.0249 3.12495 14 -7 -14 0 82.1222 3.39175 20 -7 -14 0 81.9606 3.44783 23 -7 -14 0 83.3369 3.66300 11 -7 -14 0 80.1925 3.13779 22 7 14 0 84.7210 3.29515 22 7 14 0 77.0429 3.18630 14 7 14 0 82.4520 3.23220 23 7 14 0 86.1609 3.77283 16 7 14 0 84.9510 3.07825 15 -8 -14 0 0.15061 0.25221 22 -8 -14 0 0.66003 0.43175 11 -8 -14 0 -0.1322 0.28347 23 -8 -14 0 0.45300 0.37263 20 -8 -14 0 0.97755 0.32477 14 -8 -14 0 0.77144 0.31099 23 -8 -14 0 0.30402 0.21682 12 -8 -14 0 0.91513 0.39907 22 -8 -14 0 0.42899 0.31386 10 8 14 0 1.03111 0.38991 23 8 14 0 0.61876 0.36870 22 8 14 0 1.22251 0.28023 15 8 14 0 0.45306 0.50690 16 -9 -14 0 51.1021 2.45022 20 -9 -14 0 46.8116 2.15940 22 -9 -14 0 51.3276 2.26722 23 -9 -14 0 49.2157 1.92305 12 -9 -14 0 52.7706 2.56477 23 -9 -14 0 50.6930 2.65256 11 -9 -14 0 48.2435 2.31906 10 -9 -14 0 47.7396 2.14284 14 -9 -14 0 49.0549 2.43930 22 9 14 0 48.7471 2.32386 23 9 14 0 51.5448 1.95625 15 9 14 0 50.3969 2.38259 22 9 14 0 50.0781 2.73733 16 -10 -14 0 3.70112 0.39496 12 -10 -14 0 3.73091 0.57037 14 -10 -14 0 3.17533 0.70506 22 -10 -14 0 3.39294 0.87651 11 -10 -14 0 2.88104 0.59500 10 -10 -14 0 3.49198 0.69910 20 -10 -14 0 4.27863 0.60576 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22 4 -15 0 56.1249 2.60457 12 4 -15 0 54.2879 2.53482 17 4 -15 0 54.4736 2.23014 23 -4 15 0 56.0372 2.07850 22 -4 15 0 56.4959 2.38108 13 -4 15 0 56.3726 2.63516 15 3 -15 0 8.60273 0.57984 10 3 -15 0 8.04855 0.81166 12 3 -15 0 7.85494 0.81102 17 3 -15 0 8.21276 0.77839 19 3 -15 0 8.21413 0.56857 23 3 -15 0 7.44348 0.59947 23 3 -15 0 8.15899 0.53468 22 3 -15 0 8.21774 0.59452 11 3 -15 0 8.35751 0.57864 22 -3 15 0 6.49913 0.81105 21 -3 15 0 8.36267 0.77994 13 -3 15 0 8.45078 0.87669 15 2 -15 0 1.18968 0.20193 22 2 -15 0 0.93619 0.36702 12 2 -15 0 1.10516 0.26340 23 2 -15 0 1.26568 0.20226 10 2 -15 0 1.31214 0.22416 23 2 -15 0 0.52992 0.30115 21 2 -15 0 1.10961 0.25149 10 2 -15 0 1.93547 0.34645 14 2 -15 0 0.67747 0.28892 11 2 -15 0 1.41849 0.23665 22 2 -15 0 1.22568 0.19632 20 2 -15 0 0.52289 0.39524 19 2 -15 0 0.95443 0.20729 20 2 -15 0 0.30262 0.34251 17 -2 15 0 1.24326 0.42417 21 -2 15 0 0.37623 0.35456 15 1 -15 0 36.7918 2.03401 19 1 -15 0 38.7316 1.69005 11 1 -15 0 35.0473 1.37768 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0 132.712 5.31565 19 -2 -16 0 131.016 5.10240 10 -2 -16 0 134.654 4.69707 10 -2 -16 0 143.413 5.03131 21 -2 -16 0 137.746 4.84569 20 -2 -16 0 131.798 4.70728 14 -2 -16 0 132.491 5.18894 11 -2 -16 0 130.305 4.89930 18 -2 -16 0 138.667 4.72647 18 2 16 0 141.414 5.03698 15 2 16 0 144.082 5.35638 16 -3 -16 0 1.59721 0.28396 23 -3 -16 0 1.91855 0.25410 22 -3 -16 0 1.85292 0.48840 11 -3 -16 0 2.24057 0.46960 21 -3 -16 0 1.80945 0.50553 19 -3 -16 0 2.11422 0.24879 22 -3 -16 0 2.15207 0.39537 20 -3 -16 0 2.12664 0.35184 18 -3 -16 0 1.34883 0.24694 23 -3 -16 0 1.63179 0.23607 18 -3 -16 0 1.94739 0.29132 14 -3 -16 0 2.31178 0.33250 10 -3 -16 0 1.92211 0.30913 10 3 16 0 1.64465 0.39606 15 3 16 0 2.17976 0.55896 16 -4 -16 0 54.0377 2.62627 11 -4 -16 0 58.0147 2.09529 14 -4 -16 0 57.6240 2.54154 21 -4 -16 0 57.6556 2.11005 18 -4 -16 0 55.4594 2.13206 22 -4 -16 0 58.8270 2.15763 23 -4 -16 0 53.9147 2.73257 19 -4 -16 0 51.3783 2.21764 23 -4 -16 0 53.7786 2.03083 22 -4 -16 0 53.0214 1.94653 18 -4 -16 0 55.0635 2.20837 10 -4 -16 0 55.8073 2.35170 20 -4 -16 0 58.1421 2.48619 12 -4 -16 0 55.2620 2.19506 10 4 16 0 58.1826 2.33534 15 4 16 0 57.3786 2.73625 16 -5 -16 0 96.1298 3.61437 10 -5 -16 0 100.036 4.22639 19 -5 -16 0 94.4563 3.41883 22 -5 -16 0 96.6698 3.75283 21 -5 -16 0 92.2321 3.41254 14 -5 -16 0 96.3891 3.60077 10 -5 -16 0 92.9383 3.56047 22 -5 -16 0 92.4407 3.66410 23 -5 -16 0 95.0260 4.05796 11 -5 -16 0 98.0565 3.53111 23 -5 -16 0 95.7183 3.73718 20 -5 -16 0 92.0732 3.59788 12 5 16 0 102.086 3.63127 15 5 16 0 103.068 4.20724 16 5 16 0 98.6364 3.35646 22 -6 -16 0 30.1013 1.32170 14 -6 -16 0 30.5664 1.42450 23 -6 -16 0 29.6496 1.33745 22 -6 -16 0 28.4922 1.58892 20 -6 -16 0 31.5839 1.43335 12 -6 -16 0 30.4260 1.58955 21 -6 -16 0 28.7127 1.49971 22 -6 -16 0 28.5544 1.82512 11 -6 -16 0 31.2497 1.50434 10 6 16 0 31.2308 1.38126 22 6 16 0 35.5593 2.04086 16 6 16 0 31.7964 1.43566 15 -7 -16 0 9.52143 0.71517 12 -7 -16 0 9.21881 0.72417 23 -7 -16 0 8.22661 0.65223 22 -7 -16 0 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14 -2 21 0 73.3877 3.38594 15 -2 21 0 72.0495 3.01171 21 1 -21 0 2.80740 0.40226 10 1 -21 0 3.22915 0.70888 19 1 -21 0 2.85880 0.83564 12 1 -21 0 3.09835 0.68584 18 1 -21 0 2.03392 0.59680 17 1 -21 0 2.33204 0.50222 11 1 -21 0 3.18072 0.47733 14 -1 21 0 3.71078 0.77352 15 0 -21 0 165.290 6.66626 11 0 -21 0 169.249 6.71983 18 0 -21 0 189.615 6.25560 14 0 -21 0 196.683 6.26992 20 0 -21 0 193.000 6.24329 10 0 -21 0 169.181 6.87186 19 0 -21 0 171.454 6.74169 12 0 21 0 184.973 7.58470 15 -1 -21 0 114.055 4.90139 17 -1 -21 0 118.216 4.89093 11 -1 -21 0 126.746 4.28433 14 -1 -21 0 117.844 4.43322 20 -1 -21 0 135.497 4.39588 10 -1 -21 0 125.874 5.11362 19 -1 -21 0 117.563 4.79032 12 -1 -21 0 114.926 4.71786 18 1 21 0 128.255 4.93819 15 -2 -21 0 154.445 5.52762 20 -2 -21 0 148.360 5.93008 17 -2 -21 0 144.056 5.70867 12 -2 -21 0 143.604 5.96050 11 -2 -21 0 164.840 5.42371 10 -2 -21 0 162.126 5.22250 14 -2 -21 0 144.676 6.11430 19 -2 -21 0 147.199 5.59696 18 2 21 0 163.018 5.90393 15 -3 -21 0 12.9099 1.21683 17 -3 -21 0 13.7841 1.29425 11 -3 -21 0 14.2686 0.89897 10 -3 -21 0 14.3530 0.69426 14 -3 -21 0 11.9079 0.99878 12 -3 -21 0 13.8877 0.99413 20 -3 -21 0 14.0906 0.89734 18 3 21 0 15.4555 1.19586 15 3 21 0 16.6662 1.45143 16 -4 -21 0 25.9930 1.49368 12 -4 -21 0 28.5708 1.56334 20 -4 -21 0 27.3049 1.79472 17 -4 -21 0 26.8314 1.99382 11 -4 -21 0 31.0602 1.47033 10 -4 -21 0 31.0616 1.18414 14 -4 -21 0 30.0391 2.06044 19 4 21 0 28.4916 1.64584 15 4 21 0 31.8170 2.21817 16 -5 -21 0 2.19211 0.55497 20 -5 -21 0 2.60646 0.73378 19 -5 -21 0 2.96369 0.77242 11 -5 -21 0 2.85582 0.48821 10 5 21 0 2.92498 0.55195 15 5 21 0 2.29008 0.75253 16 -6 -21 0 7.50474 0.90459 10 -6 -21 0 8.76739 0.56259 14 -6 -21 0 8.44674 0.89935 20 -6 -21 0 9.05734 1.28576 19 -6 -21 0 7.98297 0.66754 23 -6 -21 0 6.54858 1.04480 11 -6 -21 0 8.31894 0.58476 23 6 21 0 7.64823 1.18132 16 6 21 0 7.06280 0.79653 15 -7 -21 0 33.6602 2.38244 19 -7 -21 0 35.6995 2.49666 20 -7 -21 0 33.8701 2.27857 11 -7 -21 0 32.4494 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15 -2 -1 -28 14.7116 1.79284 22 -2 -1 -28 12.6042 1.21506 10 2 1 28 15.8430 1.44603 15 -3 -1 -28 25.8546 2.17321 22 -3 -1 -28 23.5669 1.67007 10 3 1 28 28.7669 2.04001 15 3 1 28 29.1323 2.83989 12 -4 -1 -28 3.99408 1.26030 22 -4 -1 -28 3.26512 0.72519 10 -5 -1 -28 13.1303 1.29995 10 1 -2 -28 1.26854 0.91672 10 1 -2 -28 1.88308 0.84731 22 0 -2 -28 0.74300 0.55125 10 0 -2 -28 5.17530 1.06885 22 0 2 28 2.69347 0.71722 15 -1 -2 -28 4.96622 0.80329 10 1 2 28 3.96688 0.85080 15 -2 -2 -28 7.20615 0.93305 10 2 2 28 6.15591 1.39763 14 2 2 28 8.39443 1.16896 15 -3 -2 -28 18.4617 1.44102 10 3 2 28 13.3467 1.90739 14 3 2 28 17.0251 1.62661 15 -4 -2 -28 3.69750 0.74186 10 -5 -2 -28 3.44811 0.74229 10 -5 -2 -28 3.85096 1.19753 22 1 -3 -28 1.50925 0.76164 22 1 -3 -28 -0.2600 0.87704 19 1 -3 -28 0.88834 0.64970 13 -1 3 28 -0.2779 0.49547 15 0 -3 -28 16.2150 1.70919 22 0 3 28 15.3081 1.40922 15 -1 -3 -28 0.68688 0.82602 22 -1 -3 -28 1.58608 0.67237 10 1 3 28 2.81182 0.83422 14 1 3 28 1.46732 0.65321 15 -2 -3 -28 5.92101 1.18581 22 -2 -3 -28 5.31826 0.85902 10 2 3 28 6.24264 1.09302 14 2 3 28 5.18520 0.94952 15 -3 -3 -28 2.87364 0.72444 10 -3 -3 -28 2.31824 0.93135 22 3 3 28 1.31204 0.81586 14 3 3 28 1.14492 0.75192 15 -4 -3 -28 7.67793 1.10737 10 -4 -3 -28 7.14313 1.24855 22 4 3 28 8.78013 1.26120 14 -5 -3 -28 0.31725 0.83776 22 5 3 28 -0.1172 0.87489 14 0 -4 -28 21.3673 2.03009 19 0 -4 -28 20.3665 1.86825 22 0 -4 -28 16.6800 1.96192 13 0 4 28 19.0088 1.60717 14 0 4 28 19.2652 1.64901 15 -1 -4 -28 7.80052 1.24004 22 1 4 28 7.43214 1.05159 14 1 4 28 7.24915 1.08468 15 1 4 28 6.42833 1.32860 23 -2 -4 -28 -0.7115 0.70987 22 2 4 28 -0.2564 0.74983 23 2 4 28 0.38385 0.63089 14 2 4 28 -0.2158 0.54284 15 -3 -4 -28 0.26181 0.74392 22 3 4 28 0.90833 0.62372 14 3 4 28 0.55756 0.86564 23 -4 -4 -28 2.49071 0.86136 22 4 4 28 1.56888 0.74648 14 4 4 28 0.84372 1.31625 23 -5 -4 -28 6.66722 1.24949 22 5 4 28 4.36678 0.98803 14 0 -5 -28 2.89037 0.78212 19 0 -5 -28 1.80944 0.71272 13 0 -5 -28 1.39156 0.89083 22 0 5 28 1.96503 1.12543 23 0 5 28 -0.0352 0.67012 14 0 5 28 3.14962 0.75174 15 -1 -5 -28 1.20102 0.82098 22 -1 -5 -28 1.76842 0.76895 19 1 5 28 1.54089 0.73042 15 1 5 28 1.14058 0.82694 23 1 5 28 1.27567 0.65931 14 -2 -5 -28 3.49369 1.03299 22 2 5 28 4.20543 1.08598 23 2 5 28 3.44880 0.79796 14 -3 -5 -28 6.87175 1.22508 22 3 5 28 9.65137 1.17340 14 3 5 28 11.7094 1.57039 23 -4 -5 -28 -1.3318 0.62731 22 4 5 28 1.03513 0.91884 23 4 5 28 0.31094 0.73105 14 -5 -5 -28 9.39894 1.70404 22 5 5 28 15.3158 1.50151 14 0 6 28 1.43312 0.81956 23 -1 -6 -28 1.62777 0.88086 19 1 6 28 1.92757 0.71922 14 1 6 28 3.76418 1.06602 23 -2 -6 -28 1.00445 1.00861 22 2 6 28 1.28910 0.86144 23 2 6 28 0.59651 0.67970 14 -3 -6 -28 1.91655 1.11079 22 3 6 28 3.13141 0.81657 14 3 6 28 0.72200 0.84230 23 4 6 28 16.6789 1.51967 14 4 6 28 10.9486 1.67487 23 1 7 28 19.1390 2.01021 23 -2 -7 -28 2.70795 0.84029 19 2 7 28 4.69108 1.09588 23 2 7 28 3.41321 1.36069 14 3 7 28 5.66214 1.29119 23 4 7 28 110.609 5.31414 23 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_max 0.9936 _exptl_absorpt_correction_T_min 0.9092 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71141 11.678 17.068 17.632 84.204 83.339 82.246 ) ; _shelx_hkl_checksum 42671